Reaction Viewer
For a reaction defined in a chemical database, examine its stoichiometric, structural, and benchmark information, as well as additional published computational data.
Reaction Information
| S22-22 | |||
|---|---|---|---|
| Index | 22 | ||
| Description | MX-7 Phenol Dimer, C1 | ||
| Class | default, mx, mxdd, mxddnp, neutral | ||
| Reagent | S22-22-dimer | S22-22-monoA-unCP | S22-22-monoB-unCP |
 |
 |
 |
|
| Stoichiometry | 1 | -1 | -1 |
| Natom | 26 | 13 | 13 |
| Charge | 0 | 0 | 0 |
| Multiplicity | 1 | 1 | 1 |
Interactive Molecule
Format Geometry
S22-22-dimer for Psi4
molecule mol {
units Angstrom
0 1
C -2.007108548827 0.763648846482 -0.108356814443
O -1.388507348827 1.929655246482 -0.443126514443
H -0.523815048827 1.964454846482 -0.006466814443
C -1.463083648827 -0.152109053518 0.794987085557
C -2.147581848827 -1.329706453518 1.088361785557
C -3.374323748827 -1.603339753518 0.489580485557
C -3.914375648827 -0.684051553518 -0.409108714443
C -3.237052548827 0.492763846482 -0.709618514443
H -0.510653948827 0.056459846482 1.264250385557
H -1.715116448827 -2.032342253518 1.787835785557
H -3.902469348827 -2.517583553518 0.719788785557
H -4.867075948827 -0.882490953518 -0.881137814443
H -3.643169148827 1.213237446482 -1.405764914443
--
0 1
O 1.353113851173 1.938075346482 0.472307385557
C 2.036971751173 0.786307246482 0.149543185557
H 1.784281651173 2.348552446482 1.229705085557
C 1.590399651173 0.069488946482 -0.957421214443
C 2.241733751173 -1.107173553518 -1.312816914443
C 3.331564451173 -1.566757353518 -0.574869514443
C 3.769680851173 -0.839887153518 0.528637985557
C 3.122480651173 0.338152746482 0.896043185557
H 0.744548251173 0.436601246482 -1.521864214443
H 1.892143351173 -1.665169653518 -2.170190214443
H 3.833019751173 -2.481350753518 -0.856672514443
H 4.613760251173 -1.185207153518 1.109257585557
H 3.459882451173 0.902840546482 1.756942985557
}
units Angstrom
0 1
C -2.007108548827 0.763648846482 -0.108356814443
O -1.388507348827 1.929655246482 -0.443126514443
H -0.523815048827 1.964454846482 -0.006466814443
C -1.463083648827 -0.152109053518 0.794987085557
C -2.147581848827 -1.329706453518 1.088361785557
C -3.374323748827 -1.603339753518 0.489580485557
C -3.914375648827 -0.684051553518 -0.409108714443
C -3.237052548827 0.492763846482 -0.709618514443
H -0.510653948827 0.056459846482 1.264250385557
H -1.715116448827 -2.032342253518 1.787835785557
H -3.902469348827 -2.517583553518 0.719788785557
H -4.867075948827 -0.882490953518 -0.881137814443
H -3.643169148827 1.213237446482 -1.405764914443
--
0 1
O 1.353113851173 1.938075346482 0.472307385557
C 2.036971751173 0.786307246482 0.149543185557
H 1.784281651173 2.348552446482 1.229705085557
C 1.590399651173 0.069488946482 -0.957421214443
C 2.241733751173 -1.107173553518 -1.312816914443
C 3.331564451173 -1.566757353518 -0.574869514443
C 3.769680851173 -0.839887153518 0.528637985557
C 3.122480651173 0.338152746482 0.896043185557
H 0.744548251173 0.436601246482 -1.521864214443
H 1.892143351173 -1.665169653518 -2.170190214443
H 3.833019751173 -2.481350753518 -0.856672514443
H 4.613760251173 -1.185207153518 1.109257585557
H 3.459882451173 0.902840546482 1.756942985557
}
No warranty of fitness for a particular purpose.
S22-22-monoA-unCP for Psi4
molecule mol {
units Angstrom
0 1
C 0.451501924783 0.779645175946 -0.195046373161
O 1.070103124783 1.945651575946 -0.529816073161
H 1.934795424783 1.980451175946 -0.093156373161
C 0.995526824783 -0.136112724054 0.708297526839
C 0.311028624783 -1.313710124054 1.001672226839
C -0.915713275217 -1.587343424054 0.402890926839
C -1.455765175217 -0.668055224054 -0.495798273161
C -0.778442075217 0.508760175946 -0.796308073161
H 1.947956524783 0.072456175946 1.177560826839
H 0.743494024783 -2.016345924054 1.701146226839
H -1.443858875217 -2.501587224054 0.633099226839
H -2.408465475217 -0.866494624054 -0.967827373161
H -1.184558675217 1.229233775946 -1.492454473161
}
units Angstrom
0 1
C 0.451501924783 0.779645175946 -0.195046373161
O 1.070103124783 1.945651575946 -0.529816073161
H 1.934795424783 1.980451175946 -0.093156373161
C 0.995526824783 -0.136112724054 0.708297526839
C 0.311028624783 -1.313710124054 1.001672226839
C -0.915713275217 -1.587343424054 0.402890926839
C -1.455765175217 -0.668055224054 -0.495798273161
C -0.778442075217 0.508760175946 -0.796308073161
H 1.947956524783 0.072456175946 1.177560826839
H 0.743494024783 -2.016345924054 1.701146226839
H -1.443858875217 -2.501587224054 0.633099226839
H -2.408465475217 -0.866494624054 -0.967827373161
H -1.184558675217 1.229233775946 -1.492454473161
}
No warranty of fitness for a particular purpose.
S22-22-monoB-unCP for Psi4
molecule mol {
units Angstrom
0 1
O -1.105496622437 1.922079017018 0.558996944274
C -0.421638722437 0.770310917018 0.236232744274
H -0.674328822437 2.332556117018 1.316394644274
C -0.868210822437 0.053492617018 -0.870731655726
C -0.216876722437 -1.123169882982 -1.226127355726
C 0.872953977563 -1.582753682982 -0.488179955726
C 1.311070377563 -0.855883482982 0.615327544274
C 0.663870177563 0.322156417018 0.982732744274
H -1.714062222437 0.420604917018 -1.435174655726
H -0.566467122437 -1.681165982982 -2.083500655726
H 1.374409277563 -2.497347082982 -0.769982955726
H 2.155149777563 -1.201203482982 1.195947144274
H 1.001271977563 0.886844217018 1.843632544274
}
units Angstrom
0 1
O -1.105496622437 1.922079017018 0.558996944274
C -0.421638722437 0.770310917018 0.236232744274
H -0.674328822437 2.332556117018 1.316394644274
C -0.868210822437 0.053492617018 -0.870731655726
C -0.216876722437 -1.123169882982 -1.226127355726
C 0.872953977563 -1.582753682982 -0.488179955726
C 1.311070377563 -0.855883482982 0.615327544274
C 0.663870177563 0.322156417018 0.982732744274
H -1.714062222437 0.420604917018 -1.435174655726
H -0.566467122437 -1.681165982982 -2.083500655726
H 1.374409277563 -2.497347082982 -0.769982955726
H 2.155149777563 -1.201203482982 1.195947144274
H 1.001271977563 0.886844217018 1.843632544274
}
No warranty of fitness for a particular purpose.
S22-22-monoA-CP for Psi4
molecule mol {
units Angstrom
0 1
C -2.007108548827 0.763648846482 -0.108356814443
O -1.388507348827 1.929655246482 -0.443126514443
H -0.523815048827 1.964454846482 -0.006466814443
C -1.463083648827 -0.152109053518 0.794987085557
C -2.147581848827 -1.329706453518 1.088361785557
C -3.374323748827 -1.603339753518 0.489580485557
C -3.914375648827 -0.684051553518 -0.409108714443
C -3.237052548827 0.492763846482 -0.709618514443
H -0.510653948827 0.056459846482 1.264250385557
H -1.715116448827 -2.032342253518 1.787835785557
H -3.902469348827 -2.517583553518 0.719788785557
H -4.867075948827 -0.882490953518 -0.881137814443
H -3.643169148827 1.213237446482 -1.405764914443
--
0 1
Gh(O) 1.353113851173 1.938075346482 0.472307385557
Gh(C) 2.036971751173 0.786307246482 0.149543185557
Gh(H) 1.784281651173 2.348552446482 1.229705085557
Gh(C) 1.590399651173 0.069488946482 -0.957421214443
Gh(C) 2.241733751173 -1.107173553518 -1.312816914443
Gh(C) 3.331564451173 -1.566757353518 -0.574869514443
Gh(C) 3.769680851173 -0.839887153518 0.528637985557
Gh(C) 3.122480651173 0.338152746482 0.896043185557
Gh(H) 0.744548251173 0.436601246482 -1.521864214443
Gh(H) 1.892143351173 -1.665169653518 -2.170190214443
Gh(H) 3.833019751173 -2.481350753518 -0.856672514443
Gh(H) 4.613760251173 -1.185207153518 1.109257585557
Gh(H) 3.459882451173 0.902840546482 1.756942985557
}
units Angstrom
0 1
C -2.007108548827 0.763648846482 -0.108356814443
O -1.388507348827 1.929655246482 -0.443126514443
H -0.523815048827 1.964454846482 -0.006466814443
C -1.463083648827 -0.152109053518 0.794987085557
C -2.147581848827 -1.329706453518 1.088361785557
C -3.374323748827 -1.603339753518 0.489580485557
C -3.914375648827 -0.684051553518 -0.409108714443
C -3.237052548827 0.492763846482 -0.709618514443
H -0.510653948827 0.056459846482 1.264250385557
H -1.715116448827 -2.032342253518 1.787835785557
H -3.902469348827 -2.517583553518 0.719788785557
H -4.867075948827 -0.882490953518 -0.881137814443
H -3.643169148827 1.213237446482 -1.405764914443
--
0 1
Gh(O) 1.353113851173 1.938075346482 0.472307385557
Gh(C) 2.036971751173 0.786307246482 0.149543185557
Gh(H) 1.784281651173 2.348552446482 1.229705085557
Gh(C) 1.590399651173 0.069488946482 -0.957421214443
Gh(C) 2.241733751173 -1.107173553518 -1.312816914443
Gh(C) 3.331564451173 -1.566757353518 -0.574869514443
Gh(C) 3.769680851173 -0.839887153518 0.528637985557
Gh(C) 3.122480651173 0.338152746482 0.896043185557
Gh(H) 0.744548251173 0.436601246482 -1.521864214443
Gh(H) 1.892143351173 -1.665169653518 -2.170190214443
Gh(H) 3.833019751173 -2.481350753518 -0.856672514443
Gh(H) 4.613760251173 -1.185207153518 1.109257585557
Gh(H) 3.459882451173 0.902840546482 1.756942985557
}
No warranty of fitness for a particular purpose.
S22-22-monoB-CP for Psi4
molecule mol {
units Angstrom
0 1
Gh(C) -2.007108548827 0.763648846482 -0.108356814443
Gh(O) -1.388507348827 1.929655246482 -0.443126514443
Gh(H) -0.523815048827 1.964454846482 -0.006466814443
Gh(C) -1.463083648827 -0.152109053518 0.794987085557
Gh(C) -2.147581848827 -1.329706453518 1.088361785557
Gh(C) -3.374323748827 -1.603339753518 0.489580485557
Gh(C) -3.914375648827 -0.684051553518 -0.409108714443
Gh(C) -3.237052548827 0.492763846482 -0.709618514443
Gh(H) -0.510653948827 0.056459846482 1.264250385557
Gh(H) -1.715116448827 -2.032342253518 1.787835785557
Gh(H) -3.902469348827 -2.517583553518 0.719788785557
Gh(H) -4.867075948827 -0.882490953518 -0.881137814443
Gh(H) -3.643169148827 1.213237446482 -1.405764914443
--
0 1
O 1.353113851173 1.938075346482 0.472307385557
C 2.036971751173 0.786307246482 0.149543185557
H 1.784281651173 2.348552446482 1.229705085557
C 1.590399651173 0.069488946482 -0.957421214443
C 2.241733751173 -1.107173553518 -1.312816914443
C 3.331564451173 -1.566757353518 -0.574869514443
C 3.769680851173 -0.839887153518 0.528637985557
C 3.122480651173 0.338152746482 0.896043185557
H 0.744548251173 0.436601246482 -1.521864214443
H 1.892143351173 -1.665169653518 -2.170190214443
H 3.833019751173 -2.481350753518 -0.856672514443
H 4.613760251173 -1.185207153518 1.109257585557
H 3.459882451173 0.902840546482 1.756942985557
}
units Angstrom
0 1
Gh(C) -2.007108548827 0.763648846482 -0.108356814443
Gh(O) -1.388507348827 1.929655246482 -0.443126514443
Gh(H) -0.523815048827 1.964454846482 -0.006466814443
Gh(C) -1.463083648827 -0.152109053518 0.794987085557
Gh(C) -2.147581848827 -1.329706453518 1.088361785557
Gh(C) -3.374323748827 -1.603339753518 0.489580485557
Gh(C) -3.914375648827 -0.684051553518 -0.409108714443
Gh(C) -3.237052548827 0.492763846482 -0.709618514443
Gh(H) -0.510653948827 0.056459846482 1.264250385557
Gh(H) -1.715116448827 -2.032342253518 1.787835785557
Gh(H) -3.902469348827 -2.517583553518 0.719788785557
Gh(H) -4.867075948827 -0.882490953518 -0.881137814443
Gh(H) -3.643169148827 1.213237446482 -1.405764914443
--
0 1
O 1.353113851173 1.938075346482 0.472307385557
C 2.036971751173 0.786307246482 0.149543185557
H 1.784281651173 2.348552446482 1.229705085557
C 1.590399651173 0.069488946482 -0.957421214443
C 2.241733751173 -1.107173553518 -1.312816914443
C 3.331564451173 -1.566757353518 -0.574869514443
C 3.769680851173 -0.839887153518 0.528637985557
C 3.122480651173 0.338152746482 0.896043185557
H 0.744548251173 0.436601246482 -1.521864214443
H 1.892143351173 -1.665169653518 -2.170190214443
H 3.833019751173 -2.481350753518 -0.856672514443
H 4.613760251173 -1.185207153518 1.109257585557
H 3.459882451173 0.902840546482 1.756942985557
}
No warranty of fitness for a particular purpose.
S22-22-dimer for XYZ
26
0 1
C -2.007108548827 0.763648846482 -0.108356814443
O -1.388507348827 1.929655246482 -0.443126514443
H -0.523815048827 1.964454846482 -0.006466814443
C -1.463083648827 -0.152109053518 0.794987085557
C -2.147581848827 -1.329706453518 1.088361785557
C -3.374323748827 -1.603339753518 0.489580485557
C -3.914375648827 -0.684051553518 -0.409108714443
C -3.237052548827 0.492763846482 -0.709618514443
H -0.510653948827 0.056459846482 1.264250385557
H -1.715116448827 -2.032342253518 1.787835785557
H -3.902469348827 -2.517583553518 0.719788785557
H -4.867075948827 -0.882490953518 -0.881137814443
H -3.643169148827 1.213237446482 -1.405764914443
O 1.353113851173 1.938075346482 0.472307385557
C 2.036971751173 0.786307246482 0.149543185557
H 1.784281651173 2.348552446482 1.229705085557
C 1.590399651173 0.069488946482 -0.957421214443
C 2.241733751173 -1.107173553518 -1.312816914443
C 3.331564451173 -1.566757353518 -0.574869514443
C 3.769680851173 -0.839887153518 0.528637985557
C 3.122480651173 0.338152746482 0.896043185557
H 0.744548251173 0.436601246482 -1.521864214443
H 1.892143351173 -1.665169653518 -2.170190214443
H 3.833019751173 -2.481350753518 -0.856672514443
H 4.613760251173 -1.185207153518 1.109257585557
H 3.459882451173 0.902840546482 1.756942985557
0 1
C -2.007108548827 0.763648846482 -0.108356814443
O -1.388507348827 1.929655246482 -0.443126514443
H -0.523815048827 1.964454846482 -0.006466814443
C -1.463083648827 -0.152109053518 0.794987085557
C -2.147581848827 -1.329706453518 1.088361785557
C -3.374323748827 -1.603339753518 0.489580485557
C -3.914375648827 -0.684051553518 -0.409108714443
C -3.237052548827 0.492763846482 -0.709618514443
H -0.510653948827 0.056459846482 1.264250385557
H -1.715116448827 -2.032342253518 1.787835785557
H -3.902469348827 -2.517583553518 0.719788785557
H -4.867075948827 -0.882490953518 -0.881137814443
H -3.643169148827 1.213237446482 -1.405764914443
O 1.353113851173 1.938075346482 0.472307385557
C 2.036971751173 0.786307246482 0.149543185557
H 1.784281651173 2.348552446482 1.229705085557
C 1.590399651173 0.069488946482 -0.957421214443
C 2.241733751173 -1.107173553518 -1.312816914443
C 3.331564451173 -1.566757353518 -0.574869514443
C 3.769680851173 -0.839887153518 0.528637985557
C 3.122480651173 0.338152746482 0.896043185557
H 0.744548251173 0.436601246482 -1.521864214443
H 1.892143351173 -1.665169653518 -2.170190214443
H 3.833019751173 -2.481350753518 -0.856672514443
H 4.613760251173 -1.185207153518 1.109257585557
H 3.459882451173 0.902840546482 1.756942985557
No warranty of fitness for a particular purpose.
S22-22-monoA-unCP for XYZ
13
0 1
C 0.451501924783 0.779645175946 -0.195046373161
O 1.070103124783 1.945651575946 -0.529816073161
H 1.934795424783 1.980451175946 -0.093156373161
C 0.995526824783 -0.136112724054 0.708297526839
C 0.311028624783 -1.313710124054 1.001672226839
C -0.915713275217 -1.587343424054 0.402890926839
C -1.455765175217 -0.668055224054 -0.495798273161
C -0.778442075217 0.508760175946 -0.796308073161
H 1.947956524783 0.072456175946 1.177560826839
H 0.743494024783 -2.016345924054 1.701146226839
H -1.443858875217 -2.501587224054 0.633099226839
H -2.408465475217 -0.866494624054 -0.967827373161
H -1.184558675217 1.229233775946 -1.492454473161
0 1
C 0.451501924783 0.779645175946 -0.195046373161
O 1.070103124783 1.945651575946 -0.529816073161
H 1.934795424783 1.980451175946 -0.093156373161
C 0.995526824783 -0.136112724054 0.708297526839
C 0.311028624783 -1.313710124054 1.001672226839
C -0.915713275217 -1.587343424054 0.402890926839
C -1.455765175217 -0.668055224054 -0.495798273161
C -0.778442075217 0.508760175946 -0.796308073161
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H 0.743494024783 -2.016345924054 1.701146226839
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H -2.408465475217 -0.866494624054 -0.967827373161
H -1.184558675217 1.229233775946 -1.492454473161
No warranty of fitness for a particular purpose.
S22-22-monoB-unCP for XYZ
13
0 1
O -1.105496622437 1.922079017018 0.558996944274
C -0.421638722437 0.770310917018 0.236232744274
H -0.674328822437 2.332556117018 1.316394644274
C -0.868210822437 0.053492617018 -0.870731655726
C -0.216876722437 -1.123169882982 -1.226127355726
C 0.872953977563 -1.582753682982 -0.488179955726
C 1.311070377563 -0.855883482982 0.615327544274
C 0.663870177563 0.322156417018 0.982732744274
H -1.714062222437 0.420604917018 -1.435174655726
H -0.566467122437 -1.681165982982 -2.083500655726
H 1.374409277563 -2.497347082982 -0.769982955726
H 2.155149777563 -1.201203482982 1.195947144274
H 1.001271977563 0.886844217018 1.843632544274
0 1
O -1.105496622437 1.922079017018 0.558996944274
C -0.421638722437 0.770310917018 0.236232744274
H -0.674328822437 2.332556117018 1.316394644274
C -0.868210822437 0.053492617018 -0.870731655726
C -0.216876722437 -1.123169882982 -1.226127355726
C 0.872953977563 -1.582753682982 -0.488179955726
C 1.311070377563 -0.855883482982 0.615327544274
C 0.663870177563 0.322156417018 0.982732744274
H -1.714062222437 0.420604917018 -1.435174655726
H -0.566467122437 -1.681165982982 -2.083500655726
H 1.374409277563 -2.497347082982 -0.769982955726
H 2.155149777563 -1.201203482982 1.195947144274
H 1.001271977563 0.886844217018 1.843632544274
No warranty of fitness for a particular purpose.
S22-22-monoA-CP for XYZ
26
0 1
C -2.007108548827 0.763648846482 -0.108356814443
O -1.388507348827 1.929655246482 -0.443126514443
H -0.523815048827 1.964454846482 -0.006466814443
C -1.463083648827 -0.152109053518 0.794987085557
C -2.147581848827 -1.329706453518 1.088361785557
C -3.374323748827 -1.603339753518 0.489580485557
C -3.914375648827 -0.684051553518 -0.409108714443
C -3.237052548827 0.492763846482 -0.709618514443
H -0.510653948827 0.056459846482 1.264250385557
H -1.715116448827 -2.032342253518 1.787835785557
H -3.902469348827 -2.517583553518 0.719788785557
H -4.867075948827 -0.882490953518 -0.881137814443
H -3.643169148827 1.213237446482 -1.405764914443
Gh 1.353113851173 1.938075346482 0.472307385557
Gh 2.036971751173 0.786307246482 0.149543185557
Gh 1.784281651173 2.348552446482 1.229705085557
Gh 1.590399651173 0.069488946482 -0.957421214443
Gh 2.241733751173 -1.107173553518 -1.312816914443
Gh 3.331564451173 -1.566757353518 -0.574869514443
Gh 3.769680851173 -0.839887153518 0.528637985557
Gh 3.122480651173 0.338152746482 0.896043185557
Gh 0.744548251173 0.436601246482 -1.521864214443
Gh 1.892143351173 -1.665169653518 -2.170190214443
Gh 3.833019751173 -2.481350753518 -0.856672514443
Gh 4.613760251173 -1.185207153518 1.109257585557
Gh 3.459882451173 0.902840546482 1.756942985557
0 1
C -2.007108548827 0.763648846482 -0.108356814443
O -1.388507348827 1.929655246482 -0.443126514443
H -0.523815048827 1.964454846482 -0.006466814443
C -1.463083648827 -0.152109053518 0.794987085557
C -2.147581848827 -1.329706453518 1.088361785557
C -3.374323748827 -1.603339753518 0.489580485557
C -3.914375648827 -0.684051553518 -0.409108714443
C -3.237052548827 0.492763846482 -0.709618514443
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H -1.715116448827 -2.032342253518 1.787835785557
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H -4.867075948827 -0.882490953518 -0.881137814443
H -3.643169148827 1.213237446482 -1.405764914443
Gh 1.353113851173 1.938075346482 0.472307385557
Gh 2.036971751173 0.786307246482 0.149543185557
Gh 1.784281651173 2.348552446482 1.229705085557
Gh 1.590399651173 0.069488946482 -0.957421214443
Gh 2.241733751173 -1.107173553518 -1.312816914443
Gh 3.331564451173 -1.566757353518 -0.574869514443
Gh 3.769680851173 -0.839887153518 0.528637985557
Gh 3.122480651173 0.338152746482 0.896043185557
Gh 0.744548251173 0.436601246482 -1.521864214443
Gh 1.892143351173 -1.665169653518 -2.170190214443
Gh 3.833019751173 -2.481350753518 -0.856672514443
Gh 4.613760251173 -1.185207153518 1.109257585557
Gh 3.459882451173 0.902840546482 1.756942985557
No warranty of fitness for a particular purpose.
S22-22-monoB-CP for XYZ
26
0 1
Gh -2.007108548827 0.763648846482 -0.108356814443
Gh -1.388507348827 1.929655246482 -0.443126514443
Gh -0.523815048827 1.964454846482 -0.006466814443
Gh -1.463083648827 -0.152109053518 0.794987085557
Gh -2.147581848827 -1.329706453518 1.088361785557
Gh -3.374323748827 -1.603339753518 0.489580485557
Gh -3.914375648827 -0.684051553518 -0.409108714443
Gh -3.237052548827 0.492763846482 -0.709618514443
Gh -0.510653948827 0.056459846482 1.264250385557
Gh -1.715116448827 -2.032342253518 1.787835785557
Gh -3.902469348827 -2.517583553518 0.719788785557
Gh -4.867075948827 -0.882490953518 -0.881137814443
Gh -3.643169148827 1.213237446482 -1.405764914443
O 1.353113851173 1.938075346482 0.472307385557
C 2.036971751173 0.786307246482 0.149543185557
H 1.784281651173 2.348552446482 1.229705085557
C 1.590399651173 0.069488946482 -0.957421214443
C 2.241733751173 -1.107173553518 -1.312816914443
C 3.331564451173 -1.566757353518 -0.574869514443
C 3.769680851173 -0.839887153518 0.528637985557
C 3.122480651173 0.338152746482 0.896043185557
H 0.744548251173 0.436601246482 -1.521864214443
H 1.892143351173 -1.665169653518 -2.170190214443
H 3.833019751173 -2.481350753518 -0.856672514443
H 4.613760251173 -1.185207153518 1.109257585557
H 3.459882451173 0.902840546482 1.756942985557
0 1
Gh -2.007108548827 0.763648846482 -0.108356814443
Gh -1.388507348827 1.929655246482 -0.443126514443
Gh -0.523815048827 1.964454846482 -0.006466814443
Gh -1.463083648827 -0.152109053518 0.794987085557
Gh -2.147581848827 -1.329706453518 1.088361785557
Gh -3.374323748827 -1.603339753518 0.489580485557
Gh -3.914375648827 -0.684051553518 -0.409108714443
Gh -3.237052548827 0.492763846482 -0.709618514443
Gh -0.510653948827 0.056459846482 1.264250385557
Gh -1.715116448827 -2.032342253518 1.787835785557
Gh -3.902469348827 -2.517583553518 0.719788785557
Gh -4.867075948827 -0.882490953518 -0.881137814443
Gh -3.643169148827 1.213237446482 -1.405764914443
O 1.353113851173 1.938075346482 0.472307385557
C 2.036971751173 0.786307246482 0.149543185557
H 1.784281651173 2.348552446482 1.229705085557
C 1.590399651173 0.069488946482 -0.957421214443
C 2.241733751173 -1.107173553518 -1.312816914443
C 3.331564451173 -1.566757353518 -0.574869514443
C 3.769680851173 -0.839887153518 0.528637985557
C 3.122480651173 0.338152746482 0.896043185557
H 0.744548251173 0.436601246482 -1.521864214443
H 1.892143351173 -1.665169653518 -2.170190214443
H 3.833019751173 -2.481350753518 -0.856672514443
H 4.613760251173 -1.185207153518 1.109257585557
H 3.459882451173 0.902840546482 1.756942985557
No warranty of fitness for a particular purpose.
S22-22-dimer for Q-Chem
0 1
--
0 1
C -2.007108548827 0.763648846482 -0.108356814443
O -1.388507348827 1.929655246482 -0.443126514443
H -0.523815048827 1.964454846482 -0.006466814443
C -1.463083648827 -0.152109053518 0.794987085557
C -2.147581848827 -1.329706453518 1.088361785557
C -3.374323748827 -1.603339753518 0.489580485557
C -3.914375648827 -0.684051553518 -0.409108714443
C -3.237052548827 0.492763846482 -0.709618514443
H -0.510653948827 0.056459846482 1.264250385557
H -1.715116448827 -2.032342253518 1.787835785557
H -3.902469348827 -2.517583553518 0.719788785557
H -4.867075948827 -0.882490953518 -0.881137814443
H -3.643169148827 1.213237446482 -1.405764914443
--
0 1
O 1.353113851173 1.938075346482 0.472307385557
C 2.036971751173 0.786307246482 0.149543185557
H 1.784281651173 2.348552446482 1.229705085557
C 1.590399651173 0.069488946482 -0.957421214443
C 2.241733751173 -1.107173553518 -1.312816914443
C 3.331564451173 -1.566757353518 -0.574869514443
C 3.769680851173 -0.839887153518 0.528637985557
C 3.122480651173 0.338152746482 0.896043185557
H 0.744548251173 0.436601246482 -1.521864214443
H 1.892143351173 -1.665169653518 -2.170190214443
H 3.833019751173 -2.481350753518 -0.856672514443
H 4.613760251173 -1.185207153518 1.109257585557
H 3.459882451173 0.902840546482 1.756942985557
No warranty of fitness for a particular purpose.
S22-22-monoA-unCP for Q-Chem
0 1
C 0.451501924783 0.779645175946 -0.195046373161
O 1.070103124783 1.945651575946 -0.529816073161
H 1.934795424783 1.980451175946 -0.093156373161
C 0.995526824783 -0.136112724054 0.708297526839
C 0.311028624783 -1.313710124054 1.001672226839
C -0.915713275217 -1.587343424054 0.402890926839
C -1.455765175217 -0.668055224054 -0.495798273161
C -0.778442075217 0.508760175946 -0.796308073161
H 1.947956524783 0.072456175946 1.177560826839
H 0.743494024783 -2.016345924054 1.701146226839
H -1.443858875217 -2.501587224054 0.633099226839
H -2.408465475217 -0.866494624054 -0.967827373161
H -1.184558675217 1.229233775946 -1.492454473161
No warranty of fitness for a particular purpose.
S22-22-monoB-unCP for Q-Chem
0 1
O -1.105496622437 1.922079017018 0.558996944274
C -0.421638722437 0.770310917018 0.236232744274
H -0.674328822437 2.332556117018 1.316394644274
C -0.868210822437 0.053492617018 -0.870731655726
C -0.216876722437 -1.123169882982 -1.226127355726
C 0.872953977563 -1.582753682982 -0.488179955726
C 1.311070377563 -0.855883482982 0.615327544274
C 0.663870177563 0.322156417018 0.982732744274
H -1.714062222437 0.420604917018 -1.435174655726
H -0.566467122437 -1.681165982982 -2.083500655726
H 1.374409277563 -2.497347082982 -0.769982955726
H 2.155149777563 -1.201203482982 1.195947144274
H 1.001271977563 0.886844217018 1.843632544274
No warranty of fitness for a particular purpose.
S22-22-monoA-CP for Q-Chem
0 1
--
0 1
C -2.007108548827 0.763648846482 -0.108356814443
O -1.388507348827 1.929655246482 -0.443126514443
H -0.523815048827 1.964454846482 -0.006466814443
C -1.463083648827 -0.152109053518 0.794987085557
C -2.147581848827 -1.329706453518 1.088361785557
C -3.374323748827 -1.603339753518 0.489580485557
C -3.914375648827 -0.684051553518 -0.409108714443
C -3.237052548827 0.492763846482 -0.709618514443
H -0.510653948827 0.056459846482 1.264250385557
H -1.715116448827 -2.032342253518 1.787835785557
H -3.902469348827 -2.517583553518 0.719788785557
H -4.867075948827 -0.882490953518 -0.881137814443
H -3.643169148827 1.213237446482 -1.405764914443
--
0 1
@O 1.353113851173 1.938075346482 0.472307385557
@C 2.036971751173 0.786307246482 0.149543185557
@H 1.784281651173 2.348552446482 1.229705085557
@C 1.590399651173 0.069488946482 -0.957421214443
@C 2.241733751173 -1.107173553518 -1.312816914443
@C 3.331564451173 -1.566757353518 -0.574869514443
@C 3.769680851173 -0.839887153518 0.528637985557
@C 3.122480651173 0.338152746482 0.896043185557
@H 0.744548251173 0.436601246482 -1.521864214443
@H 1.892143351173 -1.665169653518 -2.170190214443
@H 3.833019751173 -2.481350753518 -0.856672514443
@H 4.613760251173 -1.185207153518 1.109257585557
@H 3.459882451173 0.902840546482 1.756942985557
No warranty of fitness for a particular purpose.
S22-22-monoB-CP for Q-Chem
0 1
--
0 1
@C -2.007108548827 0.763648846482 -0.108356814443
@O -1.388507348827 1.929655246482 -0.443126514443
@H -0.523815048827 1.964454846482 -0.006466814443
@C -1.463083648827 -0.152109053518 0.794987085557
@C -2.147581848827 -1.329706453518 1.088361785557
@C -3.374323748827 -1.603339753518 0.489580485557
@C -3.914375648827 -0.684051553518 -0.409108714443
@C -3.237052548827 0.492763846482 -0.709618514443
@H -0.510653948827 0.056459846482 1.264250385557
@H -1.715116448827 -2.032342253518 1.787835785557
@H -3.902469348827 -2.517583553518 0.719788785557
@H -4.867075948827 -0.882490953518 -0.881137814443
@H -3.643169148827 1.213237446482 -1.405764914443
--
0 1
O 1.353113851173 1.938075346482 0.472307385557
C 2.036971751173 0.786307246482 0.149543185557
H 1.784281651173 2.348552446482 1.229705085557
C 1.590399651173 0.069488946482 -0.957421214443
C 2.241733751173 -1.107173553518 -1.312816914443
C 3.331564451173 -1.566757353518 -0.574869514443
C 3.769680851173 -0.839887153518 0.528637985557
C 3.122480651173 0.338152746482 0.896043185557
H 0.744548251173 0.436601246482 -1.521864214443
H 1.892143351173 -1.665169653518 -2.170190214443
H 3.833019751173 -2.481350753518 -0.856672514443
H 4.613760251173 -1.185207153518 1.109257585557
H 3.459882451173 0.902840546482 1.756942985557
No warranty of fitness for a particular purpose.
S22-22-dimer for Molpro
angstrom
geometry={
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SET,CHARGE=0
SET,SPIN=0
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SET,CHARGE=0
SET,SPIN=0
No warranty of fitness for a particular purpose.
S22-22-monoA-unCP for Molpro
angstrom
geometry={
C 0.451501924783 0.779645175946 -0.195046373161
O 1.070103124783 1.945651575946 -0.529816073161
H 1.934795424783 1.980451175946 -0.093156373161
C 0.995526824783 -0.136112724054 0.708297526839
C 0.311028624783 -1.313710124054 1.001672226839
C -0.915713275217 -1.587343424054 0.402890926839
C -1.455765175217 -0.668055224054 -0.495798273161
C -0.778442075217 0.508760175946 -0.796308073161
H 1.947956524783 0.072456175946 1.177560826839
H 0.743494024783 -2.016345924054 1.701146226839
H -1.443858875217 -2.501587224054 0.633099226839
H -2.408465475217 -0.866494624054 -0.967827373161
H -1.184558675217 1.229233775946 -1.492454473161
}
SET,CHARGE=0
SET,SPIN=0
geometry={
C 0.451501924783 0.779645175946 -0.195046373161
O 1.070103124783 1.945651575946 -0.529816073161
H 1.934795424783 1.980451175946 -0.093156373161
C 0.995526824783 -0.136112724054 0.708297526839
C 0.311028624783 -1.313710124054 1.001672226839
C -0.915713275217 -1.587343424054 0.402890926839
C -1.455765175217 -0.668055224054 -0.495798273161
C -0.778442075217 0.508760175946 -0.796308073161
H 1.947956524783 0.072456175946 1.177560826839
H 0.743494024783 -2.016345924054 1.701146226839
H -1.443858875217 -2.501587224054 0.633099226839
H -2.408465475217 -0.866494624054 -0.967827373161
H -1.184558675217 1.229233775946 -1.492454473161
}
SET,CHARGE=0
SET,SPIN=0
No warranty of fitness for a particular purpose.
S22-22-monoB-unCP for Molpro
angstrom
geometry={
O -1.105496622437 1.922079017018 0.558996944274
C -0.421638722437 0.770310917018 0.236232744274
H -0.674328822437 2.332556117018 1.316394644274
C -0.868210822437 0.053492617018 -0.870731655726
C -0.216876722437 -1.123169882982 -1.226127355726
C 0.872953977563 -1.582753682982 -0.488179955726
C 1.311070377563 -0.855883482982 0.615327544274
C 0.663870177563 0.322156417018 0.982732744274
H -1.714062222437 0.420604917018 -1.435174655726
H -0.566467122437 -1.681165982982 -2.083500655726
H 1.374409277563 -2.497347082982 -0.769982955726
H 2.155149777563 -1.201203482982 1.195947144274
H 1.001271977563 0.886844217018 1.843632544274
}
SET,CHARGE=0
SET,SPIN=0
geometry={
O -1.105496622437 1.922079017018 0.558996944274
C -0.421638722437 0.770310917018 0.236232744274
H -0.674328822437 2.332556117018 1.316394644274
C -0.868210822437 0.053492617018 -0.870731655726
C -0.216876722437 -1.123169882982 -1.226127355726
C 0.872953977563 -1.582753682982 -0.488179955726
C 1.311070377563 -0.855883482982 0.615327544274
C 0.663870177563 0.322156417018 0.982732744274
H -1.714062222437 0.420604917018 -1.435174655726
H -0.566467122437 -1.681165982982 -2.083500655726
H 1.374409277563 -2.497347082982 -0.769982955726
H 2.155149777563 -1.201203482982 1.195947144274
H 1.001271977563 0.886844217018 1.843632544274
}
SET,CHARGE=0
SET,SPIN=0
No warranty of fitness for a particular purpose.
S22-22-monoA-CP for Molpro
angstrom
geometry={
C -2.007108548827 0.763648846482 -0.108356814443
O -1.388507348827 1.929655246482 -0.443126514443
H -0.523815048827 1.964454846482 -0.006466814443
C -1.463083648827 -0.152109053518 0.794987085557
C -2.147581848827 -1.329706453518 1.088361785557
C -3.374323748827 -1.603339753518 0.489580485557
C -3.914375648827 -0.684051553518 -0.409108714443
C -3.237052548827 0.492763846482 -0.709618514443
H -0.510653948827 0.056459846482 1.264250385557
H -1.715116448827 -2.032342253518 1.787835785557
H -3.902469348827 -2.517583553518 0.719788785557
H -4.867075948827 -0.882490953518 -0.881137814443
H -3.643169148827 1.213237446482 -1.405764914443
O 1.353113851173 1.938075346482 0.472307385557
C 2.036971751173 0.786307246482 0.149543185557
H 1.784281651173 2.348552446482 1.229705085557
C 1.590399651173 0.069488946482 -0.957421214443
C 2.241733751173 -1.107173553518 -1.312816914443
C 3.331564451173 -1.566757353518 -0.574869514443
C 3.769680851173 -0.839887153518 0.528637985557
C 3.122480651173 0.338152746482 0.896043185557
H 0.744548251173 0.436601246482 -1.521864214443
H 1.892143351173 -1.665169653518 -2.170190214443
H 3.833019751173 -2.481350753518 -0.856672514443
H 4.613760251173 -1.185207153518 1.109257585557
H 3.459882451173 0.902840546482 1.756942985557
}
SET,CHARGE=0
SET,SPIN=0
dummy,14,15,16,17,18,19,20,21,22,23,24,25,26
geometry={
C -2.007108548827 0.763648846482 -0.108356814443
O -1.388507348827 1.929655246482 -0.443126514443
H -0.523815048827 1.964454846482 -0.006466814443
C -1.463083648827 -0.152109053518 0.794987085557
C -2.147581848827 -1.329706453518 1.088361785557
C -3.374323748827 -1.603339753518 0.489580485557
C -3.914375648827 -0.684051553518 -0.409108714443
C -3.237052548827 0.492763846482 -0.709618514443
H -0.510653948827 0.056459846482 1.264250385557
H -1.715116448827 -2.032342253518 1.787835785557
H -3.902469348827 -2.517583553518 0.719788785557
H -4.867075948827 -0.882490953518 -0.881137814443
H -3.643169148827 1.213237446482 -1.405764914443
O 1.353113851173 1.938075346482 0.472307385557
C 2.036971751173 0.786307246482 0.149543185557
H 1.784281651173 2.348552446482 1.229705085557
C 1.590399651173 0.069488946482 -0.957421214443
C 2.241733751173 -1.107173553518 -1.312816914443
C 3.331564451173 -1.566757353518 -0.574869514443
C 3.769680851173 -0.839887153518 0.528637985557
C 3.122480651173 0.338152746482 0.896043185557
H 0.744548251173 0.436601246482 -1.521864214443
H 1.892143351173 -1.665169653518 -2.170190214443
H 3.833019751173 -2.481350753518 -0.856672514443
H 4.613760251173 -1.185207153518 1.109257585557
H 3.459882451173 0.902840546482 1.756942985557
}
SET,CHARGE=0
SET,SPIN=0
dummy,14,15,16,17,18,19,20,21,22,23,24,25,26
No warranty of fitness for a particular purpose.
S22-22-monoB-CP for Molpro
angstrom
geometry={
C -2.007108548827 0.763648846482 -0.108356814443
O -1.388507348827 1.929655246482 -0.443126514443
H -0.523815048827 1.964454846482 -0.006466814443
C -1.463083648827 -0.152109053518 0.794987085557
C -2.147581848827 -1.329706453518 1.088361785557
C -3.374323748827 -1.603339753518 0.489580485557
C -3.914375648827 -0.684051553518 -0.409108714443
C -3.237052548827 0.492763846482 -0.709618514443
H -0.510653948827 0.056459846482 1.264250385557
H -1.715116448827 -2.032342253518 1.787835785557
H -3.902469348827 -2.517583553518 0.719788785557
H -4.867075948827 -0.882490953518 -0.881137814443
H -3.643169148827 1.213237446482 -1.405764914443
O 1.353113851173 1.938075346482 0.472307385557
C 2.036971751173 0.786307246482 0.149543185557
H 1.784281651173 2.348552446482 1.229705085557
C 1.590399651173 0.069488946482 -0.957421214443
C 2.241733751173 -1.107173553518 -1.312816914443
C 3.331564451173 -1.566757353518 -0.574869514443
C 3.769680851173 -0.839887153518 0.528637985557
C 3.122480651173 0.338152746482 0.896043185557
H 0.744548251173 0.436601246482 -1.521864214443
H 1.892143351173 -1.665169653518 -2.170190214443
H 3.833019751173 -2.481350753518 -0.856672514443
H 4.613760251173 -1.185207153518 1.109257585557
H 3.459882451173 0.902840546482 1.756942985557
}
SET,CHARGE=0
SET,SPIN=0
dummy,1,2,3,4,5,6,7,8,9,10,11,12,13
geometry={
C -2.007108548827 0.763648846482 -0.108356814443
O -1.388507348827 1.929655246482 -0.443126514443
H -0.523815048827 1.964454846482 -0.006466814443
C -1.463083648827 -0.152109053518 0.794987085557
C -2.147581848827 -1.329706453518 1.088361785557
C -3.374323748827 -1.603339753518 0.489580485557
C -3.914375648827 -0.684051553518 -0.409108714443
C -3.237052548827 0.492763846482 -0.709618514443
H -0.510653948827 0.056459846482 1.264250385557
H -1.715116448827 -2.032342253518 1.787835785557
H -3.902469348827 -2.517583553518 0.719788785557
H -4.867075948827 -0.882490953518 -0.881137814443
H -3.643169148827 1.213237446482 -1.405764914443
O 1.353113851173 1.938075346482 0.472307385557
C 2.036971751173 0.786307246482 0.149543185557
H 1.784281651173 2.348552446482 1.229705085557
C 1.590399651173 0.069488946482 -0.957421214443
C 2.241733751173 -1.107173553518 -1.312816914443
C 3.331564451173 -1.566757353518 -0.574869514443
C 3.769680851173 -0.839887153518 0.528637985557
C 3.122480651173 0.338152746482 0.896043185557
H 0.744548251173 0.436601246482 -1.521864214443
H 1.892143351173 -1.665169653518 -2.170190214443
H 3.833019751173 -2.481350753518 -0.856672514443
H 4.613760251173 -1.185207153518 1.109257585557
H 3.459882451173 0.902840546482 1.756942985557
}
SET,CHARGE=0
SET,SPIN=0
dummy,1,2,3,4,5,6,7,8,9,10,11,12,13
No warranty of fitness for a particular purpose.
S22-22-dimer for Cfour
auto-generated by qcdb from molecule
C -2.007108548827 0.763648846482 -0.108356814443
O -1.388507348827 1.929655246482 -0.443126514443
H -0.523815048827 1.964454846482 -0.006466814443
C -1.463083648827 -0.152109053518 0.794987085557
C -2.147581848827 -1.329706453518 1.088361785557
C -3.374323748827 -1.603339753518 0.489580485557
C -3.914375648827 -0.684051553518 -0.409108714443
C -3.237052548827 0.492763846482 -0.709618514443
H -0.510653948827 0.056459846482 1.264250385557
H -1.715116448827 -2.032342253518 1.787835785557
H -3.902469348827 -2.517583553518 0.719788785557
H -4.867075948827 -0.882490953518 -0.881137814443
H -3.643169148827 1.213237446482 -1.405764914443
O 1.353113851173 1.938075346482 0.472307385557
C 2.036971751173 0.786307246482 0.149543185557
H 1.784281651173 2.348552446482 1.229705085557
C 1.590399651173 0.069488946482 -0.957421214443
C 2.241733751173 -1.107173553518 -1.312816914443
C 3.331564451173 -1.566757353518 -0.574869514443
C 3.769680851173 -0.839887153518 0.528637985557
C 3.122480651173 0.338152746482 0.896043185557
H 0.744548251173 0.436601246482 -1.521864214443
H 1.892143351173 -1.665169653518 -2.170190214443
H 3.833019751173 -2.481350753518 -0.856672514443
H 4.613760251173 -1.185207153518 1.109257585557
H 3.459882451173 0.902840546482 1.756942985557
*CFOUR(CHARGE=0,UNITS=ANGSTROM,MULTIPLICITY=1,COORDINATES=CARTESIAN,
C -2.007108548827 0.763648846482 -0.108356814443
O -1.388507348827 1.929655246482 -0.443126514443
H -0.523815048827 1.964454846482 -0.006466814443
C -1.463083648827 -0.152109053518 0.794987085557
C -2.147581848827 -1.329706453518 1.088361785557
C -3.374323748827 -1.603339753518 0.489580485557
C -3.914375648827 -0.684051553518 -0.409108714443
C -3.237052548827 0.492763846482 -0.709618514443
H -0.510653948827 0.056459846482 1.264250385557
H -1.715116448827 -2.032342253518 1.787835785557
H -3.902469348827 -2.517583553518 0.719788785557
H -4.867075948827 -0.882490953518 -0.881137814443
H -3.643169148827 1.213237446482 -1.405764914443
O 1.353113851173 1.938075346482 0.472307385557
C 2.036971751173 0.786307246482 0.149543185557
H 1.784281651173 2.348552446482 1.229705085557
C 1.590399651173 0.069488946482 -0.957421214443
C 2.241733751173 -1.107173553518 -1.312816914443
C 3.331564451173 -1.566757353518 -0.574869514443
C 3.769680851173 -0.839887153518 0.528637985557
C 3.122480651173 0.338152746482 0.896043185557
H 0.744548251173 0.436601246482 -1.521864214443
H 1.892143351173 -1.665169653518 -2.170190214443
H 3.833019751173 -2.481350753518 -0.856672514443
H 4.613760251173 -1.185207153518 1.109257585557
H 3.459882451173 0.902840546482 1.756942985557
*CFOUR(CHARGE=0,UNITS=ANGSTROM,MULTIPLICITY=1,COORDINATES=CARTESIAN,
No warranty of fitness for a particular purpose.
S22-22-monoA-unCP for Cfour
auto-generated by qcdb from molecule
C 0.451501924783 0.779645175946 -0.195046373161
O 1.070103124783 1.945651575946 -0.529816073161
H 1.934795424783 1.980451175946 -0.093156373161
C 0.995526824783 -0.136112724054 0.708297526839
C 0.311028624783 -1.313710124054 1.001672226839
C -0.915713275217 -1.587343424054 0.402890926839
C -1.455765175217 -0.668055224054 -0.495798273161
C -0.778442075217 0.508760175946 -0.796308073161
H 1.947956524783 0.072456175946 1.177560826839
H 0.743494024783 -2.016345924054 1.701146226839
H -1.443858875217 -2.501587224054 0.633099226839
H -2.408465475217 -0.866494624054 -0.967827373161
H -1.184558675217 1.229233775946 -1.492454473161
*CFOUR(CHARGE=0,UNITS=ANGSTROM,MULTIPLICITY=1,COORDINATES=CARTESIAN,
C 0.451501924783 0.779645175946 -0.195046373161
O 1.070103124783 1.945651575946 -0.529816073161
H 1.934795424783 1.980451175946 -0.093156373161
C 0.995526824783 -0.136112724054 0.708297526839
C 0.311028624783 -1.313710124054 1.001672226839
C -0.915713275217 -1.587343424054 0.402890926839
C -1.455765175217 -0.668055224054 -0.495798273161
C -0.778442075217 0.508760175946 -0.796308073161
H 1.947956524783 0.072456175946 1.177560826839
H 0.743494024783 -2.016345924054 1.701146226839
H -1.443858875217 -2.501587224054 0.633099226839
H -2.408465475217 -0.866494624054 -0.967827373161
H -1.184558675217 1.229233775946 -1.492454473161
*CFOUR(CHARGE=0,UNITS=ANGSTROM,MULTIPLICITY=1,COORDINATES=CARTESIAN,
No warranty of fitness for a particular purpose.
S22-22-monoB-unCP for Cfour
auto-generated by qcdb from molecule
O -1.105496622437 1.922079017018 0.558996944274
C -0.421638722437 0.770310917018 0.236232744274
H -0.674328822437 2.332556117018 1.316394644274
C -0.868210822437 0.053492617018 -0.870731655726
C -0.216876722437 -1.123169882982 -1.226127355726
C 0.872953977563 -1.582753682982 -0.488179955726
C 1.311070377563 -0.855883482982 0.615327544274
C 0.663870177563 0.322156417018 0.982732744274
H -1.714062222437 0.420604917018 -1.435174655726
H -0.566467122437 -1.681165982982 -2.083500655726
H 1.374409277563 -2.497347082982 -0.769982955726
H 2.155149777563 -1.201203482982 1.195947144274
H 1.001271977563 0.886844217018 1.843632544274
*CFOUR(CHARGE=0,UNITS=ANGSTROM,MULTIPLICITY=1,COORDINATES=CARTESIAN,
O -1.105496622437 1.922079017018 0.558996944274
C -0.421638722437 0.770310917018 0.236232744274
H -0.674328822437 2.332556117018 1.316394644274
C -0.868210822437 0.053492617018 -0.870731655726
C -0.216876722437 -1.123169882982 -1.226127355726
C 0.872953977563 -1.582753682982 -0.488179955726
C 1.311070377563 -0.855883482982 0.615327544274
C 0.663870177563 0.322156417018 0.982732744274
H -1.714062222437 0.420604917018 -1.435174655726
H -0.566467122437 -1.681165982982 -2.083500655726
H 1.374409277563 -2.497347082982 -0.769982955726
H 2.155149777563 -1.201203482982 1.195947144274
H 1.001271977563 0.886844217018 1.843632544274
*CFOUR(CHARGE=0,UNITS=ANGSTROM,MULTIPLICITY=1,COORDINATES=CARTESIAN,
No warranty of fitness for a particular purpose.
S22-22-monoA-CP for Cfour
auto-generated by qcdb from molecule
C -2.007108548827 0.763648846482 -0.108356814443
O -1.388507348827 1.929655246482 -0.443126514443
H -0.523815048827 1.964454846482 -0.006466814443
C -1.463083648827 -0.152109053518 0.794987085557
C -2.147581848827 -1.329706453518 1.088361785557
C -3.374323748827 -1.603339753518 0.489580485557
C -3.914375648827 -0.684051553518 -0.409108714443
C -3.237052548827 0.492763846482 -0.709618514443
H -0.510653948827 0.056459846482 1.264250385557
H -1.715116448827 -2.032342253518 1.787835785557
H -3.902469348827 -2.517583553518 0.719788785557
H -4.867075948827 -0.882490953518 -0.881137814443
H -3.643169148827 1.213237446482 -1.405764914443
GH 1.353113851173 1.938075346482 0.472307385557
GH 2.036971751173 0.786307246482 0.149543185557
GH 1.784281651173 2.348552446482 1.229705085557
GH 1.590399651173 0.069488946482 -0.957421214443
GH 2.241733751173 -1.107173553518 -1.312816914443
GH 3.331564451173 -1.566757353518 -0.574869514443
GH 3.769680851173 -0.839887153518 0.528637985557
GH 3.122480651173 0.338152746482 0.896043185557
GH 0.744548251173 0.436601246482 -1.521864214443
GH 1.892143351173 -1.665169653518 -2.170190214443
GH 3.833019751173 -2.481350753518 -0.856672514443
GH 4.613760251173 -1.185207153518 1.109257585557
GH 3.459882451173 0.902840546482 1.756942985557
*CFOUR(CHARGE=0,UNITS=ANGSTROM,MULTIPLICITY=1,COORDINATES=CARTESIAN,
C -2.007108548827 0.763648846482 -0.108356814443
O -1.388507348827 1.929655246482 -0.443126514443
H -0.523815048827 1.964454846482 -0.006466814443
C -1.463083648827 -0.152109053518 0.794987085557
C -2.147581848827 -1.329706453518 1.088361785557
C -3.374323748827 -1.603339753518 0.489580485557
C -3.914375648827 -0.684051553518 -0.409108714443
C -3.237052548827 0.492763846482 -0.709618514443
H -0.510653948827 0.056459846482 1.264250385557
H -1.715116448827 -2.032342253518 1.787835785557
H -3.902469348827 -2.517583553518 0.719788785557
H -4.867075948827 -0.882490953518 -0.881137814443
H -3.643169148827 1.213237446482 -1.405764914443
GH 1.353113851173 1.938075346482 0.472307385557
GH 2.036971751173 0.786307246482 0.149543185557
GH 1.784281651173 2.348552446482 1.229705085557
GH 1.590399651173 0.069488946482 -0.957421214443
GH 2.241733751173 -1.107173553518 -1.312816914443
GH 3.331564451173 -1.566757353518 -0.574869514443
GH 3.769680851173 -0.839887153518 0.528637985557
GH 3.122480651173 0.338152746482 0.896043185557
GH 0.744548251173 0.436601246482 -1.521864214443
GH 1.892143351173 -1.665169653518 -2.170190214443
GH 3.833019751173 -2.481350753518 -0.856672514443
GH 4.613760251173 -1.185207153518 1.109257585557
GH 3.459882451173 0.902840546482 1.756942985557
*CFOUR(CHARGE=0,UNITS=ANGSTROM,MULTIPLICITY=1,COORDINATES=CARTESIAN,
No warranty of fitness for a particular purpose.
S22-22-monoB-CP for Cfour
auto-generated by qcdb from molecule
GH -2.007108548827 0.763648846482 -0.108356814443
GH -1.388507348827 1.929655246482 -0.443126514443
GH -0.523815048827 1.964454846482 -0.006466814443
GH -1.463083648827 -0.152109053518 0.794987085557
GH -2.147581848827 -1.329706453518 1.088361785557
GH -3.374323748827 -1.603339753518 0.489580485557
GH -3.914375648827 -0.684051553518 -0.409108714443
GH -3.237052548827 0.492763846482 -0.709618514443
GH -0.510653948827 0.056459846482 1.264250385557
GH -1.715116448827 -2.032342253518 1.787835785557
GH -3.902469348827 -2.517583553518 0.719788785557
GH -4.867075948827 -0.882490953518 -0.881137814443
GH -3.643169148827 1.213237446482 -1.405764914443
O 1.353113851173 1.938075346482 0.472307385557
C 2.036971751173 0.786307246482 0.149543185557
H 1.784281651173 2.348552446482 1.229705085557
C 1.590399651173 0.069488946482 -0.957421214443
C 2.241733751173 -1.107173553518 -1.312816914443
C 3.331564451173 -1.566757353518 -0.574869514443
C 3.769680851173 -0.839887153518 0.528637985557
C 3.122480651173 0.338152746482 0.896043185557
H 0.744548251173 0.436601246482 -1.521864214443
H 1.892143351173 -1.665169653518 -2.170190214443
H 3.833019751173 -2.481350753518 -0.856672514443
H 4.613760251173 -1.185207153518 1.109257585557
H 3.459882451173 0.902840546482 1.756942985557
*CFOUR(CHARGE=0,UNITS=ANGSTROM,MULTIPLICITY=1,COORDINATES=CARTESIAN,
GH -2.007108548827 0.763648846482 -0.108356814443
GH -1.388507348827 1.929655246482 -0.443126514443
GH -0.523815048827 1.964454846482 -0.006466814443
GH -1.463083648827 -0.152109053518 0.794987085557
GH -2.147581848827 -1.329706453518 1.088361785557
GH -3.374323748827 -1.603339753518 0.489580485557
GH -3.914375648827 -0.684051553518 -0.409108714443
GH -3.237052548827 0.492763846482 -0.709618514443
GH -0.510653948827 0.056459846482 1.264250385557
GH -1.715116448827 -2.032342253518 1.787835785557
GH -3.902469348827 -2.517583553518 0.719788785557
GH -4.867075948827 -0.882490953518 -0.881137814443
GH -3.643169148827 1.213237446482 -1.405764914443
O 1.353113851173 1.938075346482 0.472307385557
C 2.036971751173 0.786307246482 0.149543185557
H 1.784281651173 2.348552446482 1.229705085557
C 1.590399651173 0.069488946482 -0.957421214443
C 2.241733751173 -1.107173553518 -1.312816914443
C 3.331564451173 -1.566757353518 -0.574869514443
C 3.769680851173 -0.839887153518 0.528637985557
C 3.122480651173 0.338152746482 0.896043185557
H 0.744548251173 0.436601246482 -1.521864214443
H 1.892143351173 -1.665169653518 -2.170190214443
H 3.833019751173 -2.481350753518 -0.856672514443
H 4.613760251173 -1.185207153518 1.109257585557
H 3.459882451173 0.902840546482 1.756942985557
*CFOUR(CHARGE=0,UNITS=ANGSTROM,MULTIPLICITY=1,COORDINATES=CARTESIAN,
No warranty of fitness for a particular purpose.
S22-22-dimer for NumPy
array([[ 6.00000000e+00, -2.00710855e+00, 7.63648846e-01,
-1.08356814e-01],
[ 8.00000000e+00, -1.38850735e+00, 1.92965525e+00,
-4.43126514e-01],
[ 1.00000000e+00, -5.23815049e-01, 1.96445485e+00,
-6.46681444e-03],
[ 6.00000000e+00, -1.46308365e+00, -1.52109054e-01,
7.94987086e-01],
[ 6.00000000e+00, -2.14758185e+00, -1.32970645e+00,
1.08836179e+00],
[ 6.00000000e+00, -3.37432375e+00, -1.60333975e+00,
4.89580486e-01],
[ 6.00000000e+00, -3.91437565e+00, -6.84051554e-01,
-4.09108714e-01],
[ 6.00000000e+00, -3.23705255e+00, 4.92763846e-01,
-7.09618514e-01],
[ 1.00000000e+00, -5.10653949e-01, 5.64598465e-02,
1.26425039e+00],
[ 1.00000000e+00, -1.71511645e+00, -2.03234225e+00,
1.78783579e+00],
[ 1.00000000e+00, -3.90246935e+00, -2.51758355e+00,
7.19788786e-01],
[ 1.00000000e+00, -4.86707595e+00, -8.82490954e-01,
-8.81137814e-01],
[ 1.00000000e+00, -3.64316915e+00, 1.21323745e+00,
-1.40576491e+00],
[ 8.00000000e+00, 1.35311385e+00, 1.93807535e+00,
4.72307386e-01],
[ 6.00000000e+00, 2.03697175e+00, 7.86307246e-01,
1.49543186e-01],
[ 1.00000000e+00, 1.78428165e+00, 2.34855245e+00,
1.22970509e+00],
[ 6.00000000e+00, 1.59039965e+00, 6.94889465e-02,
-9.57421214e-01],
[ 6.00000000e+00, 2.24173375e+00, -1.10717355e+00,
-1.31281691e+00],
[ 6.00000000e+00, 3.33156445e+00, -1.56675735e+00,
-5.74869514e-01],
[ 6.00000000e+00, 3.76968085e+00, -8.39887154e-01,
5.28637986e-01],
[ 6.00000000e+00, 3.12248065e+00, 3.38152746e-01,
8.96043186e-01],
[ 1.00000000e+00, 7.44548251e-01, 4.36601246e-01,
-1.52186421e+00],
[ 1.00000000e+00, 1.89214335e+00, -1.66516965e+00,
-2.17019021e+00],
[ 1.00000000e+00, 3.83301975e+00, -2.48135075e+00,
-8.56672514e-01],
[ 1.00000000e+00, 4.61376025e+00, -1.18520715e+00,
1.10925759e+00],
[ 1.00000000e+00, 3.45988245e+00, 9.02840546e-01,
1.75694299e+00]])
-1.08356814e-01],
[ 8.00000000e+00, -1.38850735e+00, 1.92965525e+00,
-4.43126514e-01],
[ 1.00000000e+00, -5.23815049e-01, 1.96445485e+00,
-6.46681444e-03],
[ 6.00000000e+00, -1.46308365e+00, -1.52109054e-01,
7.94987086e-01],
[ 6.00000000e+00, -2.14758185e+00, -1.32970645e+00,
1.08836179e+00],
[ 6.00000000e+00, -3.37432375e+00, -1.60333975e+00,
4.89580486e-01],
[ 6.00000000e+00, -3.91437565e+00, -6.84051554e-01,
-4.09108714e-01],
[ 6.00000000e+00, -3.23705255e+00, 4.92763846e-01,
-7.09618514e-01],
[ 1.00000000e+00, -5.10653949e-01, 5.64598465e-02,
1.26425039e+00],
[ 1.00000000e+00, -1.71511645e+00, -2.03234225e+00,
1.78783579e+00],
[ 1.00000000e+00, -3.90246935e+00, -2.51758355e+00,
7.19788786e-01],
[ 1.00000000e+00, -4.86707595e+00, -8.82490954e-01,
-8.81137814e-01],
[ 1.00000000e+00, -3.64316915e+00, 1.21323745e+00,
-1.40576491e+00],
[ 8.00000000e+00, 1.35311385e+00, 1.93807535e+00,
4.72307386e-01],
[ 6.00000000e+00, 2.03697175e+00, 7.86307246e-01,
1.49543186e-01],
[ 1.00000000e+00, 1.78428165e+00, 2.34855245e+00,
1.22970509e+00],
[ 6.00000000e+00, 1.59039965e+00, 6.94889465e-02,
-9.57421214e-01],
[ 6.00000000e+00, 2.24173375e+00, -1.10717355e+00,
-1.31281691e+00],
[ 6.00000000e+00, 3.33156445e+00, -1.56675735e+00,
-5.74869514e-01],
[ 6.00000000e+00, 3.76968085e+00, -8.39887154e-01,
5.28637986e-01],
[ 6.00000000e+00, 3.12248065e+00, 3.38152746e-01,
8.96043186e-01],
[ 1.00000000e+00, 7.44548251e-01, 4.36601246e-01,
-1.52186421e+00],
[ 1.00000000e+00, 1.89214335e+00, -1.66516965e+00,
-2.17019021e+00],
[ 1.00000000e+00, 3.83301975e+00, -2.48135075e+00,
-8.56672514e-01],
[ 1.00000000e+00, 4.61376025e+00, -1.18520715e+00,
1.10925759e+00],
[ 1.00000000e+00, 3.45988245e+00, 9.02840546e-01,
1.75694299e+00]])
No warranty of fitness for a particular purpose.
S22-22-monoA-unCP for NumPy
array([[ 6. , 0.45150192, 0.77964518, -0.19504637],
[ 8. , 1.07010312, 1.94565158, -0.52981607],
[ 1. , 1.93479542, 1.98045118, -0.09315637],
[ 6. , 0.99552682, -0.13611272, 0.70829753],
[ 6. , 0.31102862, -1.31371012, 1.00167223],
[ 6. , -0.91571328, -1.58734342, 0.40289093],
[ 6. , -1.45576518, -0.66805522, -0.49579827],
[ 6. , -0.77844208, 0.50876018, -0.79630807],
[ 1. , 1.94795652, 0.07245618, 1.17756083],
[ 1. , 0.74349402, -2.01634592, 1.70114623],
[ 1. , -1.44385888, -2.50158722, 0.63309923],
[ 1. , -2.40846548, -0.86649462, -0.96782737],
[ 1. , -1.18455868, 1.22923378, -1.49245447]])
[ 8. , 1.07010312, 1.94565158, -0.52981607],
[ 1. , 1.93479542, 1.98045118, -0.09315637],
[ 6. , 0.99552682, -0.13611272, 0.70829753],
[ 6. , 0.31102862, -1.31371012, 1.00167223],
[ 6. , -0.91571328, -1.58734342, 0.40289093],
[ 6. , -1.45576518, -0.66805522, -0.49579827],
[ 6. , -0.77844208, 0.50876018, -0.79630807],
[ 1. , 1.94795652, 0.07245618, 1.17756083],
[ 1. , 0.74349402, -2.01634592, 1.70114623],
[ 1. , -1.44385888, -2.50158722, 0.63309923],
[ 1. , -2.40846548, -0.86649462, -0.96782737],
[ 1. , -1.18455868, 1.22923378, -1.49245447]])
No warranty of fitness for a particular purpose.
S22-22-monoB-unCP for NumPy
array([[ 8. , -1.10549662, 1.92207902, 0.55899694],
[ 6. , -0.42163872, 0.77031092, 0.23623274],
[ 1. , -0.67432882, 2.33255612, 1.31639464],
[ 6. , -0.86821082, 0.05349262, -0.87073166],
[ 6. , -0.21687672, -1.12316988, -1.22612736],
[ 6. , 0.87295398, -1.58275368, -0.48817996],
[ 6. , 1.31107038, -0.85588348, 0.61532754],
[ 6. , 0.66387018, 0.32215642, 0.98273274],
[ 1. , -1.71406222, 0.42060492, -1.43517466],
[ 1. , -0.56646712, -1.68116598, -2.08350066],
[ 1. , 1.37440928, -2.49734708, -0.76998296],
[ 1. , 2.15514978, -1.20120348, 1.19594714],
[ 1. , 1.00127198, 0.88684422, 1.84363254]])
[ 6. , -0.42163872, 0.77031092, 0.23623274],
[ 1. , -0.67432882, 2.33255612, 1.31639464],
[ 6. , -0.86821082, 0.05349262, -0.87073166],
[ 6. , -0.21687672, -1.12316988, -1.22612736],
[ 6. , 0.87295398, -1.58275368, -0.48817996],
[ 6. , 1.31107038, -0.85588348, 0.61532754],
[ 6. , 0.66387018, 0.32215642, 0.98273274],
[ 1. , -1.71406222, 0.42060492, -1.43517466],
[ 1. , -0.56646712, -1.68116598, -2.08350066],
[ 1. , 1.37440928, -2.49734708, -0.76998296],
[ 1. , 2.15514978, -1.20120348, 1.19594714],
[ 1. , 1.00127198, 0.88684422, 1.84363254]])
No warranty of fitness for a particular purpose.
S22-22-monoA-CP for NumPy
array([[ 6.00000000e+00, -2.00710855e+00, 7.63648846e-01,
-1.08356814e-01],
[ 8.00000000e+00, -1.38850735e+00, 1.92965525e+00,
-4.43126514e-01],
[ 1.00000000e+00, -5.23815049e-01, 1.96445485e+00,
-6.46681444e-03],
[ 6.00000000e+00, -1.46308365e+00, -1.52109054e-01,
7.94987086e-01],
[ 6.00000000e+00, -2.14758185e+00, -1.32970645e+00,
1.08836179e+00],
[ 6.00000000e+00, -3.37432375e+00, -1.60333975e+00,
4.89580486e-01],
[ 6.00000000e+00, -3.91437565e+00, -6.84051554e-01,
-4.09108714e-01],
[ 6.00000000e+00, -3.23705255e+00, 4.92763846e-01,
-7.09618514e-01],
[ 1.00000000e+00, -5.10653949e-01, 5.64598465e-02,
1.26425039e+00],
[ 1.00000000e+00, -1.71511645e+00, -2.03234225e+00,
1.78783579e+00],
[ 1.00000000e+00, -3.90246935e+00, -2.51758355e+00,
7.19788786e-01],
[ 1.00000000e+00, -4.86707595e+00, -8.82490954e-01,
-8.81137814e-01],
[ 1.00000000e+00, -3.64316915e+00, 1.21323745e+00,
-1.40576491e+00],
[ 0.00000000e+00, 1.35311385e+00, 1.93807535e+00,
4.72307386e-01],
[ 0.00000000e+00, 2.03697175e+00, 7.86307246e-01,
1.49543186e-01],
[ 0.00000000e+00, 1.78428165e+00, 2.34855245e+00,
1.22970509e+00],
[ 0.00000000e+00, 1.59039965e+00, 6.94889465e-02,
-9.57421214e-01],
[ 0.00000000e+00, 2.24173375e+00, -1.10717355e+00,
-1.31281691e+00],
[ 0.00000000e+00, 3.33156445e+00, -1.56675735e+00,
-5.74869514e-01],
[ 0.00000000e+00, 3.76968085e+00, -8.39887154e-01,
5.28637986e-01],
[ 0.00000000e+00, 3.12248065e+00, 3.38152746e-01,
8.96043186e-01],
[ 0.00000000e+00, 7.44548251e-01, 4.36601246e-01,
-1.52186421e+00],
[ 0.00000000e+00, 1.89214335e+00, -1.66516965e+00,
-2.17019021e+00],
[ 0.00000000e+00, 3.83301975e+00, -2.48135075e+00,
-8.56672514e-01],
[ 0.00000000e+00, 4.61376025e+00, -1.18520715e+00,
1.10925759e+00],
[ 0.00000000e+00, 3.45988245e+00, 9.02840546e-01,
1.75694299e+00]])
-1.08356814e-01],
[ 8.00000000e+00, -1.38850735e+00, 1.92965525e+00,
-4.43126514e-01],
[ 1.00000000e+00, -5.23815049e-01, 1.96445485e+00,
-6.46681444e-03],
[ 6.00000000e+00, -1.46308365e+00, -1.52109054e-01,
7.94987086e-01],
[ 6.00000000e+00, -2.14758185e+00, -1.32970645e+00,
1.08836179e+00],
[ 6.00000000e+00, -3.37432375e+00, -1.60333975e+00,
4.89580486e-01],
[ 6.00000000e+00, -3.91437565e+00, -6.84051554e-01,
-4.09108714e-01],
[ 6.00000000e+00, -3.23705255e+00, 4.92763846e-01,
-7.09618514e-01],
[ 1.00000000e+00, -5.10653949e-01, 5.64598465e-02,
1.26425039e+00],
[ 1.00000000e+00, -1.71511645e+00, -2.03234225e+00,
1.78783579e+00],
[ 1.00000000e+00, -3.90246935e+00, -2.51758355e+00,
7.19788786e-01],
[ 1.00000000e+00, -4.86707595e+00, -8.82490954e-01,
-8.81137814e-01],
[ 1.00000000e+00, -3.64316915e+00, 1.21323745e+00,
-1.40576491e+00],
[ 0.00000000e+00, 1.35311385e+00, 1.93807535e+00,
4.72307386e-01],
[ 0.00000000e+00, 2.03697175e+00, 7.86307246e-01,
1.49543186e-01],
[ 0.00000000e+00, 1.78428165e+00, 2.34855245e+00,
1.22970509e+00],
[ 0.00000000e+00, 1.59039965e+00, 6.94889465e-02,
-9.57421214e-01],
[ 0.00000000e+00, 2.24173375e+00, -1.10717355e+00,
-1.31281691e+00],
[ 0.00000000e+00, 3.33156445e+00, -1.56675735e+00,
-5.74869514e-01],
[ 0.00000000e+00, 3.76968085e+00, -8.39887154e-01,
5.28637986e-01],
[ 0.00000000e+00, 3.12248065e+00, 3.38152746e-01,
8.96043186e-01],
[ 0.00000000e+00, 7.44548251e-01, 4.36601246e-01,
-1.52186421e+00],
[ 0.00000000e+00, 1.89214335e+00, -1.66516965e+00,
-2.17019021e+00],
[ 0.00000000e+00, 3.83301975e+00, -2.48135075e+00,
-8.56672514e-01],
[ 0.00000000e+00, 4.61376025e+00, -1.18520715e+00,
1.10925759e+00],
[ 0.00000000e+00, 3.45988245e+00, 9.02840546e-01,
1.75694299e+00]])
No warranty of fitness for a particular purpose.
S22-22-monoB-CP for NumPy
array([[ 0.00000000e+00, -2.00710855e+00, 7.63648846e-01,
-1.08356814e-01],
[ 0.00000000e+00, -1.38850735e+00, 1.92965525e+00,
-4.43126514e-01],
[ 0.00000000e+00, -5.23815049e-01, 1.96445485e+00,
-6.46681444e-03],
[ 0.00000000e+00, -1.46308365e+00, -1.52109054e-01,
7.94987086e-01],
[ 0.00000000e+00, -2.14758185e+00, -1.32970645e+00,
1.08836179e+00],
[ 0.00000000e+00, -3.37432375e+00, -1.60333975e+00,
4.89580486e-01],
[ 0.00000000e+00, -3.91437565e+00, -6.84051554e-01,
-4.09108714e-01],
[ 0.00000000e+00, -3.23705255e+00, 4.92763846e-01,
-7.09618514e-01],
[ 0.00000000e+00, -5.10653949e-01, 5.64598465e-02,
1.26425039e+00],
[ 0.00000000e+00, -1.71511645e+00, -2.03234225e+00,
1.78783579e+00],
[ 0.00000000e+00, -3.90246935e+00, -2.51758355e+00,
7.19788786e-01],
[ 0.00000000e+00, -4.86707595e+00, -8.82490954e-01,
-8.81137814e-01],
[ 0.00000000e+00, -3.64316915e+00, 1.21323745e+00,
-1.40576491e+00],
[ 8.00000000e+00, 1.35311385e+00, 1.93807535e+00,
4.72307386e-01],
[ 6.00000000e+00, 2.03697175e+00, 7.86307246e-01,
1.49543186e-01],
[ 1.00000000e+00, 1.78428165e+00, 2.34855245e+00,
1.22970509e+00],
[ 6.00000000e+00, 1.59039965e+00, 6.94889465e-02,
-9.57421214e-01],
[ 6.00000000e+00, 2.24173375e+00, -1.10717355e+00,
-1.31281691e+00],
[ 6.00000000e+00, 3.33156445e+00, -1.56675735e+00,
-5.74869514e-01],
[ 6.00000000e+00, 3.76968085e+00, -8.39887154e-01,
5.28637986e-01],
[ 6.00000000e+00, 3.12248065e+00, 3.38152746e-01,
8.96043186e-01],
[ 1.00000000e+00, 7.44548251e-01, 4.36601246e-01,
-1.52186421e+00],
[ 1.00000000e+00, 1.89214335e+00, -1.66516965e+00,
-2.17019021e+00],
[ 1.00000000e+00, 3.83301975e+00, -2.48135075e+00,
-8.56672514e-01],
[ 1.00000000e+00, 4.61376025e+00, -1.18520715e+00,
1.10925759e+00],
[ 1.00000000e+00, 3.45988245e+00, 9.02840546e-01,
1.75694299e+00]])
-1.08356814e-01],
[ 0.00000000e+00, -1.38850735e+00, 1.92965525e+00,
-4.43126514e-01],
[ 0.00000000e+00, -5.23815049e-01, 1.96445485e+00,
-6.46681444e-03],
[ 0.00000000e+00, -1.46308365e+00, -1.52109054e-01,
7.94987086e-01],
[ 0.00000000e+00, -2.14758185e+00, -1.32970645e+00,
1.08836179e+00],
[ 0.00000000e+00, -3.37432375e+00, -1.60333975e+00,
4.89580486e-01],
[ 0.00000000e+00, -3.91437565e+00, -6.84051554e-01,
-4.09108714e-01],
[ 0.00000000e+00, -3.23705255e+00, 4.92763846e-01,
-7.09618514e-01],
[ 0.00000000e+00, -5.10653949e-01, 5.64598465e-02,
1.26425039e+00],
[ 0.00000000e+00, -1.71511645e+00, -2.03234225e+00,
1.78783579e+00],
[ 0.00000000e+00, -3.90246935e+00, -2.51758355e+00,
7.19788786e-01],
[ 0.00000000e+00, -4.86707595e+00, -8.82490954e-01,
-8.81137814e-01],
[ 0.00000000e+00, -3.64316915e+00, 1.21323745e+00,
-1.40576491e+00],
[ 8.00000000e+00, 1.35311385e+00, 1.93807535e+00,
4.72307386e-01],
[ 6.00000000e+00, 2.03697175e+00, 7.86307246e-01,
1.49543186e-01],
[ 1.00000000e+00, 1.78428165e+00, 2.34855245e+00,
1.22970509e+00],
[ 6.00000000e+00, 1.59039965e+00, 6.94889465e-02,
-9.57421214e-01],
[ 6.00000000e+00, 2.24173375e+00, -1.10717355e+00,
-1.31281691e+00],
[ 6.00000000e+00, 3.33156445e+00, -1.56675735e+00,
-5.74869514e-01],
[ 6.00000000e+00, 3.76968085e+00, -8.39887154e-01,
5.28637986e-01],
[ 6.00000000e+00, 3.12248065e+00, 3.38152746e-01,
8.96043186e-01],
[ 1.00000000e+00, 7.44548251e-01, 4.36601246e-01,
-1.52186421e+00],
[ 1.00000000e+00, 1.89214335e+00, -1.66516965e+00,
-2.17019021e+00],
[ 1.00000000e+00, 3.83301975e+00, -2.48135075e+00,
-8.56672514e-01],
[ 1.00000000e+00, 4.61376025e+00, -1.18520715e+00,
1.10925759e+00],
[ 1.00000000e+00, 3.45988245e+00, 9.02840546e-01,
1.75694299e+00]])
No warranty of fitness for a particular purpose.
SAPT Decomposition
SAPT data published and tabulated here use alpha=1 for exchange scaling, while the values immediately below use the newer standard alpha=0.
Physical Components
SAPT Benchmark
| SAPT2+3(CCD) / aug-cc-pVTZ | |
|---|---|
| kcal/mol | |
| Electrostatics | -8.5678 |
| Exchange | 11.3675 |
| Induction | -3.2234 |
| Dispersion | -6.7825 |
| Total | -7.2062 |
Model Chemistry Error Distribution
Instructions
Each model chemistry for which computational results are available for this reaction is plotted below as error in kcal/mol with respect to the benchmark value. Overbound are negative values on the left, and underbound are positive values on the right. Run the mouse over the graph to identify individual points.
