Reaction Viewer

For a reaction defined in a chemical database, examine its stoichiometric, structural, and benchmark information, as well as additional published computational data.

Configuration

Database

Reaction

Reaction Information

S22-12
Index 12
Description DD-6 Pyrazine Dimer, CS
Class dd, default, mxdd, mxddpp, neutral
Reagent S22-12-dimer S22-12-monoA-unCP S22-12-monoB-unCP
Stoichiometry 1 -1 -1
Natom 20 10 10
Charge 0 0 0
Multiplicity 1 1 1

Interactive Molecule

SAPT Decomposition
SAPT2+3(CCD) / aug-cc-pVTZ
kcal/mol
Electrostatics -4.2658
Exchange 9.7087
Induction -1.0156
Dispersion -8.6512
Total -4.2239
(0.34, 0.06)

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.

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Reaction Energies and Errors

Method   Basis Options Rxn Energy  
kcal/mol  
Error  
kcal/mol  
% Error   Database Distribution
Method   Basis Options Rxn Energy Error % Error Database Distribution