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
| S22-21 | |||
|---|---|---|---|
| Index | 21 | ||
| Description | MX-6 Indole-Benzene Complex T-Shape, C1 | ||
| Class | default, mx, mxdd, mxddnp, neutral | ||
| Reagent | S22-21-dimer | S22-21-monoA-unCP | S22-21-monoB-unCP |
 |
 |
 |
|
| Stoichiometry | 1 | -1 | -1 |
| Natom | 28 | 12 | 16 |
| Charge | 0 | 0 | 0 |
| Multiplicity | 1 | 1 | 1 |
Interactive Molecule
Format Geometry
S22-21-dimer for Psi4
molecule mol {
units Angstrom
0 1
C 2.511892901791 1.625047549471 0.000000000000
C 2.713002601791 0.957886449471 -1.208291800000
C 3.117775301791 -0.376710850529 -1.208364700000
C 3.321378001791 -1.043697950529 0.000000000000
C 3.117775301791 -0.376710850529 1.208364700000
C 2.713002601791 0.957886449471 1.208291800000
H 2.202397001791 2.661168549471 0.000000000000
H 2.551169201791 1.473723549471 -2.144590000000
H 3.270293101791 -0.895107850529 -2.144837900000
H 3.636807101791 -2.078119350529 0.000000000000
H 3.270293101791 -0.895107850529 2.144837900000
H 2.551169201791 1.473723549471 2.144590000000
--
0 1
H 0.806517701791 -0.435853850529 0.000000000000
N -0.144247598209 -0.768659950529 0.000000000000
C -0.516118998209 -2.089289250529 0.000000000000
C -1.889882298209 -2.181416750529 0.000000000000
C -2.393238498209 -0.847050250529 0.000000000000
C -1.264072098209 0.019621449471 0.000000000000
C -1.389607198209 1.411799549471 0.000000000000
C -2.672656898209 1.936677749471 0.000000000000
C -3.805457898209 1.097511749471 0.000000000000
C -3.679823498209 -0.281688150529 0.000000000000
H 0.230995601791 -2.865284550529 0.000000000000
H -2.458582698209 -3.095572450529 0.000000000000
H -0.518880098209 2.053984749471 0.000000000000
H -2.807763798209 3.009818649471 0.000000000000
H -4.790605898209 1.543969949471 0.000000000000
H -4.558025498209 -0.914258850529 0.000000000000
}
units Angstrom
0 1
C 2.511892901791 1.625047549471 0.000000000000
C 2.713002601791 0.957886449471 -1.208291800000
C 3.117775301791 -0.376710850529 -1.208364700000
C 3.321378001791 -1.043697950529 0.000000000000
C 3.117775301791 -0.376710850529 1.208364700000
C 2.713002601791 0.957886449471 1.208291800000
H 2.202397001791 2.661168549471 0.000000000000
H 2.551169201791 1.473723549471 -2.144590000000
H 3.270293101791 -0.895107850529 -2.144837900000
H 3.636807101791 -2.078119350529 0.000000000000
H 3.270293101791 -0.895107850529 2.144837900000
H 2.551169201791 1.473723549471 2.144590000000
--
0 1
H 0.806517701791 -0.435853850529 0.000000000000
N -0.144247598209 -0.768659950529 0.000000000000
C -0.516118998209 -2.089289250529 0.000000000000
C -1.889882298209 -2.181416750529 0.000000000000
C -2.393238498209 -0.847050250529 0.000000000000
C -1.264072098209 0.019621449471 0.000000000000
C -1.389607198209 1.411799549471 0.000000000000
C -2.672656898209 1.936677749471 0.000000000000
C -3.805457898209 1.097511749471 0.000000000000
C -3.679823498209 -0.281688150529 0.000000000000
H 0.230995601791 -2.865284550529 0.000000000000
H -2.458582698209 -3.095572450529 0.000000000000
H -0.518880098209 2.053984749471 0.000000000000
H -2.807763798209 3.009818649471 0.000000000000
H -4.790605898209 1.543969949471 0.000000000000
H -4.558025498209 -0.914258850529 0.000000000000
}
No warranty of fitness for a particular purpose.
S22-21-monoA-unCP for Psi4
molecule mol {
units Angstrom
0 1
C -0.403747579951 1.334474915251 0.000000000000
C -0.202637879951 0.667313815251 -1.208291800000
C 0.202134820049 -0.667283484749 -1.208364700000
C 0.405737520049 -1.334270584749 0.000000000000
C 0.202134820049 -0.667283484749 1.208364700000
C -0.202637879951 0.667313815251 1.208291800000
H -0.713243479951 2.370595915251 0.000000000000
H -0.364471279951 1.183150915251 -2.144590000000
H 0.354652620049 -1.185680484749 -2.144837900000
H 0.721166620049 -2.368691984749 0.000000000000
H 0.354652620049 -1.185680484749 2.144837900000
H -0.364471279951 1.183150915251 2.144590000000
}
units Angstrom
0 1
C -0.403747579951 1.334474915251 0.000000000000
C -0.202637879951 0.667313815251 -1.208291800000
C 0.202134820049 -0.667283484749 -1.208364700000
C 0.405737520049 -1.334270584749 0.000000000000
C 0.202134820049 -0.667283484749 1.208364700000
C -0.202637879951 0.667313815251 1.208291800000
H -0.713243479951 2.370595915251 0.000000000000
H -0.364471279951 1.183150915251 -2.144590000000
H 0.354652620049 -1.185680484749 -2.144837900000
H 0.721166620049 -2.368691984749 0.000000000000
H 0.354652620049 -1.185680484749 2.144837900000
H -0.364471279951 1.183150915251 2.144590000000
}
No warranty of fitness for a particular purpose.
S22-21-monoB-unCP for Psi4
molecule mol {
units Angstrom
0 1
H 2.750486850001 -0.242117949352 0.000000000000
N 1.799721550001 -0.574924049352 0.000000000000
C 1.427850150001 -1.895553349352 0.000000000000
C 0.054086850001 -1.987680849352 0.000000000000
C -0.449269349999 -0.653314349352 0.000000000000
C 0.679897050001 0.213357350648 0.000000000000
C 0.554361950001 1.605535450648 0.000000000000
C -0.728687749999 2.130413650648 0.000000000000
C -1.861488749999 1.291247650648 0.000000000000
C -1.735854349999 -0.087952249352 0.000000000000
H 2.174964750001 -2.671548649352 0.000000000000
H -0.514613549999 -2.901836549352 0.000000000000
H 1.425089050001 2.247720650648 0.000000000000
H -0.863794649999 3.203554550648 0.000000000000
H -2.846636749999 1.737705850648 0.000000000000
H -2.614056349999 -0.720522949352 0.000000000000
}
units Angstrom
0 1
H 2.750486850001 -0.242117949352 0.000000000000
N 1.799721550001 -0.574924049352 0.000000000000
C 1.427850150001 -1.895553349352 0.000000000000
C 0.054086850001 -1.987680849352 0.000000000000
C -0.449269349999 -0.653314349352 0.000000000000
C 0.679897050001 0.213357350648 0.000000000000
C 0.554361950001 1.605535450648 0.000000000000
C -0.728687749999 2.130413650648 0.000000000000
C -1.861488749999 1.291247650648 0.000000000000
C -1.735854349999 -0.087952249352 0.000000000000
H 2.174964750001 -2.671548649352 0.000000000000
H -0.514613549999 -2.901836549352 0.000000000000
H 1.425089050001 2.247720650648 0.000000000000
H -0.863794649999 3.203554550648 0.000000000000
H -2.846636749999 1.737705850648 0.000000000000
H -2.614056349999 -0.720522949352 0.000000000000
}
No warranty of fitness for a particular purpose.
S22-21-monoA-CP for Psi4
molecule mol {
units Angstrom
0 1
C 2.511892901791 1.625047549471 0.000000000000
C 2.713002601791 0.957886449471 -1.208291800000
C 3.117775301791 -0.376710850529 -1.208364700000
C 3.321378001791 -1.043697950529 0.000000000000
C 3.117775301791 -0.376710850529 1.208364700000
C 2.713002601791 0.957886449471 1.208291800000
H 2.202397001791 2.661168549471 0.000000000000
H 2.551169201791 1.473723549471 -2.144590000000
H 3.270293101791 -0.895107850529 -2.144837900000
H 3.636807101791 -2.078119350529 0.000000000000
H 3.270293101791 -0.895107850529 2.144837900000
H 2.551169201791 1.473723549471 2.144590000000
--
0 1
Gh(H) 0.806517701791 -0.435853850529 0.000000000000
Gh(N) -0.144247598209 -0.768659950529 0.000000000000
Gh(C) -0.516118998209 -2.089289250529 0.000000000000
Gh(C) -1.889882298209 -2.181416750529 0.000000000000
Gh(C) -2.393238498209 -0.847050250529 0.000000000000
Gh(C) -1.264072098209 0.019621449471 0.000000000000
Gh(C) -1.389607198209 1.411799549471 0.000000000000
Gh(C) -2.672656898209 1.936677749471 0.000000000000
Gh(C) -3.805457898209 1.097511749471 0.000000000000
Gh(C) -3.679823498209 -0.281688150529 0.000000000000
Gh(H) 0.230995601791 -2.865284550529 0.000000000000
Gh(H) -2.458582698209 -3.095572450529 0.000000000000
Gh(H) -0.518880098209 2.053984749471 0.000000000000
Gh(H) -2.807763798209 3.009818649471 0.000000000000
Gh(H) -4.790605898209 1.543969949471 0.000000000000
Gh(H) -4.558025498209 -0.914258850529 0.000000000000
}
units Angstrom
0 1
C 2.511892901791 1.625047549471 0.000000000000
C 2.713002601791 0.957886449471 -1.208291800000
C 3.117775301791 -0.376710850529 -1.208364700000
C 3.321378001791 -1.043697950529 0.000000000000
C 3.117775301791 -0.376710850529 1.208364700000
C 2.713002601791 0.957886449471 1.208291800000
H 2.202397001791 2.661168549471 0.000000000000
H 2.551169201791 1.473723549471 -2.144590000000
H 3.270293101791 -0.895107850529 -2.144837900000
H 3.636807101791 -2.078119350529 0.000000000000
H 3.270293101791 -0.895107850529 2.144837900000
H 2.551169201791 1.473723549471 2.144590000000
--
0 1
Gh(H) 0.806517701791 -0.435853850529 0.000000000000
Gh(N) -0.144247598209 -0.768659950529 0.000000000000
Gh(C) -0.516118998209 -2.089289250529 0.000000000000
Gh(C) -1.889882298209 -2.181416750529 0.000000000000
Gh(C) -2.393238498209 -0.847050250529 0.000000000000
Gh(C) -1.264072098209 0.019621449471 0.000000000000
Gh(C) -1.389607198209 1.411799549471 0.000000000000
Gh(C) -2.672656898209 1.936677749471 0.000000000000
Gh(C) -3.805457898209 1.097511749471 0.000000000000
Gh(C) -3.679823498209 -0.281688150529 0.000000000000
Gh(H) 0.230995601791 -2.865284550529 0.000000000000
Gh(H) -2.458582698209 -3.095572450529 0.000000000000
Gh(H) -0.518880098209 2.053984749471 0.000000000000
Gh(H) -2.807763798209 3.009818649471 0.000000000000
Gh(H) -4.790605898209 1.543969949471 0.000000000000
Gh(H) -4.558025498209 -0.914258850529 0.000000000000
}
No warranty of fitness for a particular purpose.
S22-21-monoB-CP for Psi4
molecule mol {
units Angstrom
0 1
Gh(C) 2.511892901791 1.625047549471 0.000000000000
Gh(C) 2.713002601791 0.957886449471 -1.208291800000
Gh(C) 3.117775301791 -0.376710850529 -1.208364700000
Gh(C) 3.321378001791 -1.043697950529 0.000000000000
Gh(C) 3.117775301791 -0.376710850529 1.208364700000
Gh(C) 2.713002601791 0.957886449471 1.208291800000
Gh(H) 2.202397001791 2.661168549471 0.000000000000
Gh(H) 2.551169201791 1.473723549471 -2.144590000000
Gh(H) 3.270293101791 -0.895107850529 -2.144837900000
Gh(H) 3.636807101791 -2.078119350529 0.000000000000
Gh(H) 3.270293101791 -0.895107850529 2.144837900000
Gh(H) 2.551169201791 1.473723549471 2.144590000000
--
0 1
H 0.806517701791 -0.435853850529 0.000000000000
N -0.144247598209 -0.768659950529 0.000000000000
C -0.516118998209 -2.089289250529 0.000000000000
C -1.889882298209 -2.181416750529 0.000000000000
C -2.393238498209 -0.847050250529 0.000000000000
C -1.264072098209 0.019621449471 0.000000000000
C -1.389607198209 1.411799549471 0.000000000000
C -2.672656898209 1.936677749471 0.000000000000
C -3.805457898209 1.097511749471 0.000000000000
C -3.679823498209 -0.281688150529 0.000000000000
H 0.230995601791 -2.865284550529 0.000000000000
H -2.458582698209 -3.095572450529 0.000000000000
H -0.518880098209 2.053984749471 0.000000000000
H -2.807763798209 3.009818649471 0.000000000000
H -4.790605898209 1.543969949471 0.000000000000
H -4.558025498209 -0.914258850529 0.000000000000
}
units Angstrom
0 1
Gh(C) 2.511892901791 1.625047549471 0.000000000000
Gh(C) 2.713002601791 0.957886449471 -1.208291800000
Gh(C) 3.117775301791 -0.376710850529 -1.208364700000
Gh(C) 3.321378001791 -1.043697950529 0.000000000000
Gh(C) 3.117775301791 -0.376710850529 1.208364700000
Gh(C) 2.713002601791 0.957886449471 1.208291800000
Gh(H) 2.202397001791 2.661168549471 0.000000000000
Gh(H) 2.551169201791 1.473723549471 -2.144590000000
Gh(H) 3.270293101791 -0.895107850529 -2.144837900000
Gh(H) 3.636807101791 -2.078119350529 0.000000000000
Gh(H) 3.270293101791 -0.895107850529 2.144837900000
Gh(H) 2.551169201791 1.473723549471 2.144590000000
--
0 1
H 0.806517701791 -0.435853850529 0.000000000000
N -0.144247598209 -0.768659950529 0.000000000000
C -0.516118998209 -2.089289250529 0.000000000000
C -1.889882298209 -2.181416750529 0.000000000000
C -2.393238498209 -0.847050250529 0.000000000000
C -1.264072098209 0.019621449471 0.000000000000
C -1.389607198209 1.411799549471 0.000000000000
C -2.672656898209 1.936677749471 0.000000000000
C -3.805457898209 1.097511749471 0.000000000000
C -3.679823498209 -0.281688150529 0.000000000000
H 0.230995601791 -2.865284550529 0.000000000000
H -2.458582698209 -3.095572450529 0.000000000000
H -0.518880098209 2.053984749471 0.000000000000
H -2.807763798209 3.009818649471 0.000000000000
H -4.790605898209 1.543969949471 0.000000000000
H -4.558025498209 -0.914258850529 0.000000000000
}
No warranty of fitness for a particular purpose.
S22-21-dimer for XYZ
28
0 1
C 2.511892901791 1.625047549471 0.000000000000
C 2.713002601791 0.957886449471 -1.208291800000
C 3.117775301791 -0.376710850529 -1.208364700000
C 3.321378001791 -1.043697950529 0.000000000000
C 3.117775301791 -0.376710850529 1.208364700000
C 2.713002601791 0.957886449471 1.208291800000
H 2.202397001791 2.661168549471 0.000000000000
H 2.551169201791 1.473723549471 -2.144590000000
H 3.270293101791 -0.895107850529 -2.144837900000
H 3.636807101791 -2.078119350529 0.000000000000
H 3.270293101791 -0.895107850529 2.144837900000
H 2.551169201791 1.473723549471 2.144590000000
H 0.806517701791 -0.435853850529 0.000000000000
N -0.144247598209 -0.768659950529 0.000000000000
C -0.516118998209 -2.089289250529 0.000000000000
C -1.889882298209 -2.181416750529 0.000000000000
C -2.393238498209 -0.847050250529 0.000000000000
C -1.264072098209 0.019621449471 0.000000000000
C -1.389607198209 1.411799549471 0.000000000000
C -2.672656898209 1.936677749471 0.000000000000
C -3.805457898209 1.097511749471 0.000000000000
C -3.679823498209 -0.281688150529 0.000000000000
H 0.230995601791 -2.865284550529 0.000000000000
H -2.458582698209 -3.095572450529 0.000000000000
H -0.518880098209 2.053984749471 0.000000000000
H -2.807763798209 3.009818649471 0.000000000000
H -4.790605898209 1.543969949471 0.000000000000
H -4.558025498209 -0.914258850529 0.000000000000
0 1
C 2.511892901791 1.625047549471 0.000000000000
C 2.713002601791 0.957886449471 -1.208291800000
C 3.117775301791 -0.376710850529 -1.208364700000
C 3.321378001791 -1.043697950529 0.000000000000
C 3.117775301791 -0.376710850529 1.208364700000
C 2.713002601791 0.957886449471 1.208291800000
H 2.202397001791 2.661168549471 0.000000000000
H 2.551169201791 1.473723549471 -2.144590000000
H 3.270293101791 -0.895107850529 -2.144837900000
H 3.636807101791 -2.078119350529 0.000000000000
H 3.270293101791 -0.895107850529 2.144837900000
H 2.551169201791 1.473723549471 2.144590000000
H 0.806517701791 -0.435853850529 0.000000000000
N -0.144247598209 -0.768659950529 0.000000000000
C -0.516118998209 -2.089289250529 0.000000000000
C -1.889882298209 -2.181416750529 0.000000000000
C -2.393238498209 -0.847050250529 0.000000000000
C -1.264072098209 0.019621449471 0.000000000000
C -1.389607198209 1.411799549471 0.000000000000
C -2.672656898209 1.936677749471 0.000000000000
C -3.805457898209 1.097511749471 0.000000000000
C -3.679823498209 -0.281688150529 0.000000000000
H 0.230995601791 -2.865284550529 0.000000000000
H -2.458582698209 -3.095572450529 0.000000000000
H -0.518880098209 2.053984749471 0.000000000000
H -2.807763798209 3.009818649471 0.000000000000
H -4.790605898209 1.543969949471 0.000000000000
H -4.558025498209 -0.914258850529 0.000000000000
No warranty of fitness for a particular purpose.
S22-21-monoA-unCP for XYZ
12
0 1
C -0.403747579951 1.334474915251 0.000000000000
C -0.202637879951 0.667313815251 -1.208291800000
C 0.202134820049 -0.667283484749 -1.208364700000
C 0.405737520049 -1.334270584749 0.000000000000
C 0.202134820049 -0.667283484749 1.208364700000
C -0.202637879951 0.667313815251 1.208291800000
H -0.713243479951 2.370595915251 0.000000000000
H -0.364471279951 1.183150915251 -2.144590000000
H 0.354652620049 -1.185680484749 -2.144837900000
H 0.721166620049 -2.368691984749 0.000000000000
H 0.354652620049 -1.185680484749 2.144837900000
H -0.364471279951 1.183150915251 2.144590000000
0 1
C -0.403747579951 1.334474915251 0.000000000000
C -0.202637879951 0.667313815251 -1.208291800000
C 0.202134820049 -0.667283484749 -1.208364700000
C 0.405737520049 -1.334270584749 0.000000000000
C 0.202134820049 -0.667283484749 1.208364700000
C -0.202637879951 0.667313815251 1.208291800000
H -0.713243479951 2.370595915251 0.000000000000
H -0.364471279951 1.183150915251 -2.144590000000
H 0.354652620049 -1.185680484749 -2.144837900000
H 0.721166620049 -2.368691984749 0.000000000000
H 0.354652620049 -1.185680484749 2.144837900000
H -0.364471279951 1.183150915251 2.144590000000
No warranty of fitness for a particular purpose.
S22-21-monoB-unCP for XYZ
16
0 1
H 2.750486850001 -0.242117949352 0.000000000000
N 1.799721550001 -0.574924049352 0.000000000000
C 1.427850150001 -1.895553349352 0.000000000000
C 0.054086850001 -1.987680849352 0.000000000000
C -0.449269349999 -0.653314349352 0.000000000000
C 0.679897050001 0.213357350648 0.000000000000
C 0.554361950001 1.605535450648 0.000000000000
C -0.728687749999 2.130413650648 0.000000000000
C -1.861488749999 1.291247650648 0.000000000000
C -1.735854349999 -0.087952249352 0.000000000000
H 2.174964750001 -2.671548649352 0.000000000000
H -0.514613549999 -2.901836549352 0.000000000000
H 1.425089050001 2.247720650648 0.000000000000
H -0.863794649999 3.203554550648 0.000000000000
H -2.846636749999 1.737705850648 0.000000000000
H -2.614056349999 -0.720522949352 0.000000000000
0 1
H 2.750486850001 -0.242117949352 0.000000000000
N 1.799721550001 -0.574924049352 0.000000000000
C 1.427850150001 -1.895553349352 0.000000000000
C 0.054086850001 -1.987680849352 0.000000000000
C -0.449269349999 -0.653314349352 0.000000000000
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H -2.846636749999 1.737705850648 0.000000000000
H -2.614056349999 -0.720522949352 0.000000000000
No warranty of fitness for a particular purpose.
S22-21-monoA-CP for XYZ
28
0 1
C 2.511892901791 1.625047549471 0.000000000000
C 2.713002601791 0.957886449471 -1.208291800000
C 3.117775301791 -0.376710850529 -1.208364700000
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H 3.270293101791 -0.895107850529 2.144837900000
H 2.551169201791 1.473723549471 2.144590000000
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C 2.511892901791 1.625047549471 0.000000000000
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Gh -4.790605898209 1.543969949471 0.000000000000
Gh -4.558025498209 -0.914258850529 0.000000000000
No warranty of fitness for a particular purpose.
S22-21-monoB-CP for XYZ
28
0 1
Gh 2.511892901791 1.625047549471 0.000000000000
Gh 2.713002601791 0.957886449471 -1.208291800000
Gh 3.117775301791 -0.376710850529 -1.208364700000
Gh 3.321378001791 -1.043697950529 0.000000000000
Gh 3.117775301791 -0.376710850529 1.208364700000
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0 1
Gh 2.511892901791 1.625047549471 0.000000000000
Gh 2.713002601791 0.957886449471 -1.208291800000
Gh 3.117775301791 -0.376710850529 -1.208364700000
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H -4.558025498209 -0.914258850529 0.000000000000
No warranty of fitness for a particular purpose.
S22-21-dimer for Q-Chem
0 1
--
0 1
C 2.511892901791 1.625047549471 0.000000000000
C 2.713002601791 0.957886449471 -1.208291800000
C 3.117775301791 -0.376710850529 -1.208364700000
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H 2.551169201791 1.473723549471 2.144590000000
--
0 1
H 0.806517701791 -0.435853850529 0.000000000000
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H -4.558025498209 -0.914258850529 0.000000000000
No warranty of fitness for a particular purpose.
S22-21-monoA-unCP for Q-Chem
0 1
C -0.403747579951 1.334474915251 0.000000000000
C -0.202637879951 0.667313815251 -1.208291800000
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H -0.364471279951 1.183150915251 2.144590000000
No warranty of fitness for a particular purpose.
S22-21-monoB-unCP for Q-Chem
0 1
H 2.750486850001 -0.242117949352 0.000000000000
N 1.799721550001 -0.574924049352 0.000000000000
C 1.427850150001 -1.895553349352 0.000000000000
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H -2.846636749999 1.737705850648 0.000000000000
H -2.614056349999 -0.720522949352 0.000000000000
No warranty of fitness for a particular purpose.
S22-21-monoA-CP for Q-Chem
0 1
--
0 1
C 2.511892901791 1.625047549471 0.000000000000
C 2.713002601791 0.957886449471 -1.208291800000
C 3.117775301791 -0.376710850529 -1.208364700000
C 3.321378001791 -1.043697950529 0.000000000000
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H 2.202397001791 2.661168549471 0.000000000000
H 2.551169201791 1.473723549471 -2.144590000000
H 3.270293101791 -0.895107850529 -2.144837900000
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H 3.270293101791 -0.895107850529 2.144837900000
H 2.551169201791 1.473723549471 2.144590000000
--
0 1
@H 0.806517701791 -0.435853850529 0.000000000000
@N -0.144247598209 -0.768659950529 0.000000000000
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@H -4.790605898209 1.543969949471 0.000000000000
@H -4.558025498209 -0.914258850529 0.000000000000
No warranty of fitness for a particular purpose.
S22-21-monoB-CP for Q-Chem
0 1
--
0 1
@C 2.511892901791 1.625047549471 0.000000000000
@C 2.713002601791 0.957886449471 -1.208291800000
@C 3.117775301791 -0.376710850529 -1.208364700000
@C 3.321378001791 -1.043697950529 0.000000000000
@C 3.117775301791 -0.376710850529 1.208364700000
@C 2.713002601791 0.957886449471 1.208291800000
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@H 2.551169201791 1.473723549471 -2.144590000000
@H 3.270293101791 -0.895107850529 -2.144837900000
@H 3.636807101791 -2.078119350529 0.000000000000
@H 3.270293101791 -0.895107850529 2.144837900000
@H 2.551169201791 1.473723549471 2.144590000000
--
0 1
H 0.806517701791 -0.435853850529 0.000000000000
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H -4.790605898209 1.543969949471 0.000000000000
H -4.558025498209 -0.914258850529 0.000000000000
No warranty of fitness for a particular purpose.
S22-21-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.
S22-21-monoA-unCP 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.
S22-21-monoB-unCP for Molpro
angstrom
geometry={
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SET,CHARGE=0
SET,SPIN=0
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C -0.449269349999 -0.653314349352 0.000000000000
C 0.679897050001 0.213357350648 0.000000000000
C 0.554361950001 1.605535450648 0.000000000000
C -0.728687749999 2.130413650648 0.000000000000
C -1.861488749999 1.291247650648 0.000000000000
C -1.735854349999 -0.087952249352 0.000000000000
H 2.174964750001 -2.671548649352 0.000000000000
H -0.514613549999 -2.901836549352 0.000000000000
H 1.425089050001 2.247720650648 0.000000000000
H -0.863794649999 3.203554550648 0.000000000000
H -2.846636749999 1.737705850648 0.000000000000
H -2.614056349999 -0.720522949352 0.000000000000
}
SET,CHARGE=0
SET,SPIN=0
No warranty of fitness for a particular purpose.
S22-21-monoA-CP for Molpro
angstrom
geometry={
C 2.511892901791 1.625047549471 0.000000000000
C 2.713002601791 0.957886449471 -1.208291800000
C 3.117775301791 -0.376710850529 -1.208364700000
C 3.321378001791 -1.043697950529 0.000000000000
C 3.117775301791 -0.376710850529 1.208364700000
C 2.713002601791 0.957886449471 1.208291800000
H 2.202397001791 2.661168549471 0.000000000000
H 2.551169201791 1.473723549471 -2.144590000000
H 3.270293101791 -0.895107850529 -2.144837900000
H 3.636807101791 -2.078119350529 0.000000000000
H 3.270293101791 -0.895107850529 2.144837900000
H 2.551169201791 1.473723549471 2.144590000000
H 0.806517701791 -0.435853850529 0.000000000000
N -0.144247598209 -0.768659950529 0.000000000000
C -0.516118998209 -2.089289250529 0.000000000000
C -1.889882298209 -2.181416750529 0.000000000000
C -2.393238498209 -0.847050250529 0.000000000000
C -1.264072098209 0.019621449471 0.000000000000
C -1.389607198209 1.411799549471 0.000000000000
C -2.672656898209 1.936677749471 0.000000000000
C -3.805457898209 1.097511749471 0.000000000000
C -3.679823498209 -0.281688150529 0.000000000000
H 0.230995601791 -2.865284550529 0.000000000000
H -2.458582698209 -3.095572450529 0.000000000000
H -0.518880098209 2.053984749471 0.000000000000
H -2.807763798209 3.009818649471 0.000000000000
H -4.790605898209 1.543969949471 0.000000000000
H -4.558025498209 -0.914258850529 0.000000000000
}
SET,CHARGE=0
SET,SPIN=0
dummy,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28
geometry={
C 2.511892901791 1.625047549471 0.000000000000
C 2.713002601791 0.957886449471 -1.208291800000
C 3.117775301791 -0.376710850529 -1.208364700000
C 3.321378001791 -1.043697950529 0.000000000000
C 3.117775301791 -0.376710850529 1.208364700000
C 2.713002601791 0.957886449471 1.208291800000
H 2.202397001791 2.661168549471 0.000000000000
H 2.551169201791 1.473723549471 -2.144590000000
H 3.270293101791 -0.895107850529 -2.144837900000
H 3.636807101791 -2.078119350529 0.000000000000
H 3.270293101791 -0.895107850529 2.144837900000
H 2.551169201791 1.473723549471 2.144590000000
H 0.806517701791 -0.435853850529 0.000000000000
N -0.144247598209 -0.768659950529 0.000000000000
C -0.516118998209 -2.089289250529 0.000000000000
C -1.889882298209 -2.181416750529 0.000000000000
C -2.393238498209 -0.847050250529 0.000000000000
C -1.264072098209 0.019621449471 0.000000000000
C -1.389607198209 1.411799549471 0.000000000000
C -2.672656898209 1.936677749471 0.000000000000
C -3.805457898209 1.097511749471 0.000000000000
C -3.679823498209 -0.281688150529 0.000000000000
H 0.230995601791 -2.865284550529 0.000000000000
H -2.458582698209 -3.095572450529 0.000000000000
H -0.518880098209 2.053984749471 0.000000000000
H -2.807763798209 3.009818649471 0.000000000000
H -4.790605898209 1.543969949471 0.000000000000
H -4.558025498209 -0.914258850529 0.000000000000
}
SET,CHARGE=0
SET,SPIN=0
dummy,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28
No warranty of fitness for a particular purpose.
S22-21-monoB-CP for Molpro
angstrom
geometry={
C 2.511892901791 1.625047549471 0.000000000000
C 2.713002601791 0.957886449471 -1.208291800000
C 3.117775301791 -0.376710850529 -1.208364700000
C 3.321378001791 -1.043697950529 0.000000000000
C 3.117775301791 -0.376710850529 1.208364700000
C 2.713002601791 0.957886449471 1.208291800000
H 2.202397001791 2.661168549471 0.000000000000
H 2.551169201791 1.473723549471 -2.144590000000
H 3.270293101791 -0.895107850529 -2.144837900000
H 3.636807101791 -2.078119350529 0.000000000000
H 3.270293101791 -0.895107850529 2.144837900000
H 2.551169201791 1.473723549471 2.144590000000
H 0.806517701791 -0.435853850529 0.000000000000
N -0.144247598209 -0.768659950529 0.000000000000
C -0.516118998209 -2.089289250529 0.000000000000
C -1.889882298209 -2.181416750529 0.000000000000
C -2.393238498209 -0.847050250529 0.000000000000
C -1.264072098209 0.019621449471 0.000000000000
C -1.389607198209 1.411799549471 0.000000000000
C -2.672656898209 1.936677749471 0.000000000000
C -3.805457898209 1.097511749471 0.000000000000
C -3.679823498209 -0.281688150529 0.000000000000
H 0.230995601791 -2.865284550529 0.000000000000
H -2.458582698209 -3.095572450529 0.000000000000
H -0.518880098209 2.053984749471 0.000000000000
H -2.807763798209 3.009818649471 0.000000000000
H -4.790605898209 1.543969949471 0.000000000000
H -4.558025498209 -0.914258850529 0.000000000000
}
SET,CHARGE=0
SET,SPIN=0
dummy,1,2,3,4,5,6,7,8,9,10,11,12
geometry={
C 2.511892901791 1.625047549471 0.000000000000
C 2.713002601791 0.957886449471 -1.208291800000
C 3.117775301791 -0.376710850529 -1.208364700000
C 3.321378001791 -1.043697950529 0.000000000000
C 3.117775301791 -0.376710850529 1.208364700000
C 2.713002601791 0.957886449471 1.208291800000
H 2.202397001791 2.661168549471 0.000000000000
H 2.551169201791 1.473723549471 -2.144590000000
H 3.270293101791 -0.895107850529 -2.144837900000
H 3.636807101791 -2.078119350529 0.000000000000
H 3.270293101791 -0.895107850529 2.144837900000
H 2.551169201791 1.473723549471 2.144590000000
H 0.806517701791 -0.435853850529 0.000000000000
N -0.144247598209 -0.768659950529 0.000000000000
C -0.516118998209 -2.089289250529 0.000000000000
C -1.889882298209 -2.181416750529 0.000000000000
C -2.393238498209 -0.847050250529 0.000000000000
C -1.264072098209 0.019621449471 0.000000000000
C -1.389607198209 1.411799549471 0.000000000000
C -2.672656898209 1.936677749471 0.000000000000
C -3.805457898209 1.097511749471 0.000000000000
C -3.679823498209 -0.281688150529 0.000000000000
H 0.230995601791 -2.865284550529 0.000000000000
H -2.458582698209 -3.095572450529 0.000000000000
H -0.518880098209 2.053984749471 0.000000000000
H -2.807763798209 3.009818649471 0.000000000000
H -4.790605898209 1.543969949471 0.000000000000
H -4.558025498209 -0.914258850529 0.000000000000
}
SET,CHARGE=0
SET,SPIN=0
dummy,1,2,3,4,5,6,7,8,9,10,11,12
No warranty of fitness for a particular purpose.
S22-21-dimer for Cfour
auto-generated by qcdb from molecule
C 2.511892901791 1.625047549471 0.000000000000
C 2.713002601791 0.957886449471 -1.208291800000
C 3.117775301791 -0.376710850529 -1.208364700000
C 3.321378001791 -1.043697950529 0.000000000000
C 3.117775301791 -0.376710850529 1.208364700000
C 2.713002601791 0.957886449471 1.208291800000
H 2.202397001791 2.661168549471 0.000000000000
H 2.551169201791 1.473723549471 -2.144590000000
H 3.270293101791 -0.895107850529 -2.144837900000
H 3.636807101791 -2.078119350529 0.000000000000
H 3.270293101791 -0.895107850529 2.144837900000
H 2.551169201791 1.473723549471 2.144590000000
H 0.806517701791 -0.435853850529 0.000000000000
N -0.144247598209 -0.768659950529 0.000000000000
C -0.516118998209 -2.089289250529 0.000000000000
C -1.889882298209 -2.181416750529 0.000000000000
C -2.393238498209 -0.847050250529 0.000000000000
C -1.264072098209 0.019621449471 0.000000000000
C -1.389607198209 1.411799549471 0.000000000000
C -2.672656898209 1.936677749471 0.000000000000
C -3.805457898209 1.097511749471 0.000000000000
C -3.679823498209 -0.281688150529 0.000000000000
H 0.230995601791 -2.865284550529 0.000000000000
H -2.458582698209 -3.095572450529 0.000000000000
H -0.518880098209 2.053984749471 0.000000000000
H -2.807763798209 3.009818649471 0.000000000000
H -4.790605898209 1.543969949471 0.000000000000
H -4.558025498209 -0.914258850529 0.000000000000
*CFOUR(CHARGE=0,UNITS=ANGSTROM,MULTIPLICITY=1,COORDINATES=CARTESIAN,
C 2.511892901791 1.625047549471 0.000000000000
C 2.713002601791 0.957886449471 -1.208291800000
C 3.117775301791 -0.376710850529 -1.208364700000
C 3.321378001791 -1.043697950529 0.000000000000
C 3.117775301791 -0.376710850529 1.208364700000
C 2.713002601791 0.957886449471 1.208291800000
H 2.202397001791 2.661168549471 0.000000000000
H 2.551169201791 1.473723549471 -2.144590000000
H 3.270293101791 -0.895107850529 -2.144837900000
H 3.636807101791 -2.078119350529 0.000000000000
H 3.270293101791 -0.895107850529 2.144837900000
H 2.551169201791 1.473723549471 2.144590000000
H 0.806517701791 -0.435853850529 0.000000000000
N -0.144247598209 -0.768659950529 0.000000000000
C -0.516118998209 -2.089289250529 0.000000000000
C -1.889882298209 -2.181416750529 0.000000000000
C -2.393238498209 -0.847050250529 0.000000000000
C -1.264072098209 0.019621449471 0.000000000000
C -1.389607198209 1.411799549471 0.000000000000
C -2.672656898209 1.936677749471 0.000000000000
C -3.805457898209 1.097511749471 0.000000000000
C -3.679823498209 -0.281688150529 0.000000000000
H 0.230995601791 -2.865284550529 0.000000000000
H -2.458582698209 -3.095572450529 0.000000000000
H -0.518880098209 2.053984749471 0.000000000000
H -2.807763798209 3.009818649471 0.000000000000
H -4.790605898209 1.543969949471 0.000000000000
H -4.558025498209 -0.914258850529 0.000000000000
*CFOUR(CHARGE=0,UNITS=ANGSTROM,MULTIPLICITY=1,COORDINATES=CARTESIAN,
No warranty of fitness for a particular purpose.
S22-21-monoA-unCP for Cfour
auto-generated by qcdb from molecule
C -0.403747579951 1.334474915251 0.000000000000
C -0.202637879951 0.667313815251 -1.208291800000
C 0.202134820049 -0.667283484749 -1.208364700000
C 0.405737520049 -1.334270584749 0.000000000000
C 0.202134820049 -0.667283484749 1.208364700000
C -0.202637879951 0.667313815251 1.208291800000
H -0.713243479951 2.370595915251 0.000000000000
H -0.364471279951 1.183150915251 -2.144590000000
H 0.354652620049 -1.185680484749 -2.144837900000
H 0.721166620049 -2.368691984749 0.000000000000
H 0.354652620049 -1.185680484749 2.144837900000
H -0.364471279951 1.183150915251 2.144590000000
*CFOUR(CHARGE=0,UNITS=ANGSTROM,MULTIPLICITY=1,COORDINATES=CARTESIAN,
C -0.403747579951 1.334474915251 0.000000000000
C -0.202637879951 0.667313815251 -1.208291800000
C 0.202134820049 -0.667283484749 -1.208364700000
C 0.405737520049 -1.334270584749 0.000000000000
C 0.202134820049 -0.667283484749 1.208364700000
C -0.202637879951 0.667313815251 1.208291800000
H -0.713243479951 2.370595915251 0.000000000000
H -0.364471279951 1.183150915251 -2.144590000000
H 0.354652620049 -1.185680484749 -2.144837900000
H 0.721166620049 -2.368691984749 0.000000000000
H 0.354652620049 -1.185680484749 2.144837900000
H -0.364471279951 1.183150915251 2.144590000000
*CFOUR(CHARGE=0,UNITS=ANGSTROM,MULTIPLICITY=1,COORDINATES=CARTESIAN,
No warranty of fitness for a particular purpose.
S22-21-monoB-unCP for Cfour
auto-generated by qcdb from molecule
H 2.750486850001 -0.242117949352 0.000000000000
N 1.799721550001 -0.574924049352 0.000000000000
C 1.427850150001 -1.895553349352 0.000000000000
C 0.054086850001 -1.987680849352 0.000000000000
C -0.449269349999 -0.653314349352 0.000000000000
C 0.679897050001 0.213357350648 0.000000000000
C 0.554361950001 1.605535450648 0.000000000000
C -0.728687749999 2.130413650648 0.000000000000
C -1.861488749999 1.291247650648 0.000000000000
C -1.735854349999 -0.087952249352 0.000000000000
H 2.174964750001 -2.671548649352 0.000000000000
H -0.514613549999 -2.901836549352 0.000000000000
H 1.425089050001 2.247720650648 0.000000000000
H -0.863794649999 3.203554550648 0.000000000000
H -2.846636749999 1.737705850648 0.000000000000
H -2.614056349999 -0.720522949352 0.000000000000
*CFOUR(CHARGE=0,UNITS=ANGSTROM,MULTIPLICITY=1,COORDINATES=CARTESIAN,
H 2.750486850001 -0.242117949352 0.000000000000
N 1.799721550001 -0.574924049352 0.000000000000
C 1.427850150001 -1.895553349352 0.000000000000
C 0.054086850001 -1.987680849352 0.000000000000
C -0.449269349999 -0.653314349352 0.000000000000
C 0.679897050001 0.213357350648 0.000000000000
C 0.554361950001 1.605535450648 0.000000000000
C -0.728687749999 2.130413650648 0.000000000000
C -1.861488749999 1.291247650648 0.000000000000
C -1.735854349999 -0.087952249352 0.000000000000
H 2.174964750001 -2.671548649352 0.000000000000
H -0.514613549999 -2.901836549352 0.000000000000
H 1.425089050001 2.247720650648 0.000000000000
H -0.863794649999 3.203554550648 0.000000000000
H -2.846636749999 1.737705850648 0.000000000000
H -2.614056349999 -0.720522949352 0.000000000000
*CFOUR(CHARGE=0,UNITS=ANGSTROM,MULTIPLICITY=1,COORDINATES=CARTESIAN,
No warranty of fitness for a particular purpose.
S22-21-monoA-CP for Cfour
auto-generated by qcdb from molecule
C 2.511892901791 1.625047549471 0.000000000000
C 2.713002601791 0.957886449471 -1.208291800000
C 3.117775301791 -0.376710850529 -1.208364700000
C 3.321378001791 -1.043697950529 0.000000000000
C 3.117775301791 -0.376710850529 1.208364700000
C 2.713002601791 0.957886449471 1.208291800000
H 2.202397001791 2.661168549471 0.000000000000
H 2.551169201791 1.473723549471 -2.144590000000
H 3.270293101791 -0.895107850529 -2.144837900000
H 3.636807101791 -2.078119350529 0.000000000000
H 3.270293101791 -0.895107850529 2.144837900000
H 2.551169201791 1.473723549471 2.144590000000
GH 0.806517701791 -0.435853850529 0.000000000000
GH -0.144247598209 -0.768659950529 0.000000000000
GH -0.516118998209 -2.089289250529 0.000000000000
GH -1.889882298209 -2.181416750529 0.000000000000
GH -2.393238498209 -0.847050250529 0.000000000000
GH -1.264072098209 0.019621449471 0.000000000000
GH -1.389607198209 1.411799549471 0.000000000000
GH -2.672656898209 1.936677749471 0.000000000000
GH -3.805457898209 1.097511749471 0.000000000000
GH -3.679823498209 -0.281688150529 0.000000000000
GH 0.230995601791 -2.865284550529 0.000000000000
GH -2.458582698209 -3.095572450529 0.000000000000
GH -0.518880098209 2.053984749471 0.000000000000
GH -2.807763798209 3.009818649471 0.000000000000
GH -4.790605898209 1.543969949471 0.000000000000
GH -4.558025498209 -0.914258850529 0.000000000000
*CFOUR(CHARGE=0,UNITS=ANGSTROM,MULTIPLICITY=1,COORDINATES=CARTESIAN,
C 2.511892901791 1.625047549471 0.000000000000
C 2.713002601791 0.957886449471 -1.208291800000
C 3.117775301791 -0.376710850529 -1.208364700000
C 3.321378001791 -1.043697950529 0.000000000000
C 3.117775301791 -0.376710850529 1.208364700000
C 2.713002601791 0.957886449471 1.208291800000
H 2.202397001791 2.661168549471 0.000000000000
H 2.551169201791 1.473723549471 -2.144590000000
H 3.270293101791 -0.895107850529 -2.144837900000
H 3.636807101791 -2.078119350529 0.000000000000
H 3.270293101791 -0.895107850529 2.144837900000
H 2.551169201791 1.473723549471 2.144590000000
GH 0.806517701791 -0.435853850529 0.000000000000
GH -0.144247598209 -0.768659950529 0.000000000000
GH -0.516118998209 -2.089289250529 0.000000000000
GH -1.889882298209 -2.181416750529 0.000000000000
GH -2.393238498209 -0.847050250529 0.000000000000
GH -1.264072098209 0.019621449471 0.000000000000
GH -1.389607198209 1.411799549471 0.000000000000
GH -2.672656898209 1.936677749471 0.000000000000
GH -3.805457898209 1.097511749471 0.000000000000
GH -3.679823498209 -0.281688150529 0.000000000000
GH 0.230995601791 -2.865284550529 0.000000000000
GH -2.458582698209 -3.095572450529 0.000000000000
GH -0.518880098209 2.053984749471 0.000000000000
GH -2.807763798209 3.009818649471 0.000000000000
GH -4.790605898209 1.543969949471 0.000000000000
GH -4.558025498209 -0.914258850529 0.000000000000
*CFOUR(CHARGE=0,UNITS=ANGSTROM,MULTIPLICITY=1,COORDINATES=CARTESIAN,
No warranty of fitness for a particular purpose.
S22-21-monoB-CP for Cfour
auto-generated by qcdb from molecule
GH 2.511892901791 1.625047549471 0.000000000000
GH 2.713002601791 0.957886449471 -1.208291800000
GH 3.117775301791 -0.376710850529 -1.208364700000
GH 3.321378001791 -1.043697950529 0.000000000000
GH 3.117775301791 -0.376710850529 1.208364700000
GH 2.713002601791 0.957886449471 1.208291800000
GH 2.202397001791 2.661168549471 0.000000000000
GH 2.551169201791 1.473723549471 -2.144590000000
GH 3.270293101791 -0.895107850529 -2.144837900000
GH 3.636807101791 -2.078119350529 0.000000000000
GH 3.270293101791 -0.895107850529 2.144837900000
GH 2.551169201791 1.473723549471 2.144590000000
H 0.806517701791 -0.435853850529 0.000000000000
N -0.144247598209 -0.768659950529 0.000000000000
C -0.516118998209 -2.089289250529 0.000000000000
C -1.889882298209 -2.181416750529 0.000000000000
C -2.393238498209 -0.847050250529 0.000000000000
C -1.264072098209 0.019621449471 0.000000000000
C -1.389607198209 1.411799549471 0.000000000000
C -2.672656898209 1.936677749471 0.000000000000
C -3.805457898209 1.097511749471 0.000000000000
C -3.679823498209 -0.281688150529 0.000000000000
H 0.230995601791 -2.865284550529 0.000000000000
H -2.458582698209 -3.095572450529 0.000000000000
H -0.518880098209 2.053984749471 0.000000000000
H -2.807763798209 3.009818649471 0.000000000000
H -4.790605898209 1.543969949471 0.000000000000
H -4.558025498209 -0.914258850529 0.000000000000
*CFOUR(CHARGE=0,UNITS=ANGSTROM,MULTIPLICITY=1,COORDINATES=CARTESIAN,
GH 2.511892901791 1.625047549471 0.000000000000
GH 2.713002601791 0.957886449471 -1.208291800000
GH 3.117775301791 -0.376710850529 -1.208364700000
GH 3.321378001791 -1.043697950529 0.000000000000
GH 3.117775301791 -0.376710850529 1.208364700000
GH 2.713002601791 0.957886449471 1.208291800000
GH 2.202397001791 2.661168549471 0.000000000000
GH 2.551169201791 1.473723549471 -2.144590000000
GH 3.270293101791 -0.895107850529 -2.144837900000
GH 3.636807101791 -2.078119350529 0.000000000000
GH 3.270293101791 -0.895107850529 2.144837900000
GH 2.551169201791 1.473723549471 2.144590000000
H 0.806517701791 -0.435853850529 0.000000000000
N -0.144247598209 -0.768659950529 0.000000000000
C -0.516118998209 -2.089289250529 0.000000000000
C -1.889882298209 -2.181416750529 0.000000000000
C -2.393238498209 -0.847050250529 0.000000000000
C -1.264072098209 0.019621449471 0.000000000000
C -1.389607198209 1.411799549471 0.000000000000
C -2.672656898209 1.936677749471 0.000000000000
C -3.805457898209 1.097511749471 0.000000000000
C -3.679823498209 -0.281688150529 0.000000000000
H 0.230995601791 -2.865284550529 0.000000000000
H -2.458582698209 -3.095572450529 0.000000000000
H -0.518880098209 2.053984749471 0.000000000000
H -2.807763798209 3.009818649471 0.000000000000
H -4.790605898209 1.543969949471 0.000000000000
H -4.558025498209 -0.914258850529 0.000000000000
*CFOUR(CHARGE=0,UNITS=ANGSTROM,MULTIPLICITY=1,COORDINATES=CARTESIAN,
No warranty of fitness for a particular purpose.
S22-21-dimer for NumPy
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No warranty of fitness for a particular purpose.
S22-21-monoA-unCP for NumPy
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No warranty of fitness for a particular purpose.
S22-21-monoB-unCP for NumPy
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No warranty of fitness for a particular purpose.
S22-21-monoA-CP for NumPy
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No warranty of fitness for a particular purpose.
S22-21-monoB-CP for NumPy
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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 | -4.2470 |
| Exchange | 7.1044 |
| Induction | -1.9494 |
| Dispersion | -6.6948 |
| Total | -5.7868 |
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.
