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

http://vergil.chemistry.gatech.edu/active_bfdb/bfdb/cgi-bin/reactionviewer.py?dataset=S22&rxn=S22-20

Reaction Information

S22-20
Index 20
Description DD-5 Benzene Dimer T-Shape, C2V
Class dd, default, mxdd, mxddnp, neutral
Reagent S22-20-dimer S22-20-monoA-unCP S22-20-monoB-unCP
Stoichiometry 1 -1 -1
Natom 24 12 12
Charge 0 0 0
Multiplicity 1 1 1

Interactive Molecule

Format Geometry

SAPT Decomposition

Physical Components

SAPT Benchmark

SAPT2+3(CCD) / aug-cc-pVTZ
kcal/mol
Electrostatics -2.0005
Exchange 4.5777
Induction -0.7035
Dispersion -4.7454
Total -2.8717

Ternary Representation

(0.32, 0.08)

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