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

UBQ-thr7-gly10
Index 82
Description
Class default, neutral
Reagent UBQ-thr7-gly10-dimer UBQ-thr7-gly10-monoA-unCP UBQ-thr7-gly10-monoB-unCP
Stoichiometry 1 -1 -1
Natom 18 9 9
Charge 0 0 0
Multiplicity 1 1 1

Interactive Molecule

SAPT Decomposition
$\textit{s}$SAPT0 / jun-cc-pVDZ
kcal/mol
Electrostatics -5.0323
Exchange 1.5770
Induction -0.9265
Dispersion -1.1545
Total -5.5363
(0.77, 0.11)

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