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

S22-2
Index 2
Description HB-2 Water Dimer, CS
Class default, hb, neutral, s11, small, water
Reagent S22-2-dimer S22-2-monoA-unCP S22-2-monoB-unCP
Stoichiometry 1 -1 -1
Natom 6 3 3
Charge 0 0 0
Multiplicity 1 1 1

Interactive Molecule

SAPT Decomposition
SAPT2+3(CCD) / aug-cc-pVTZ
kcal/mol
Electrostatics -8.1012
Exchange 8.1468
Induction -2.4527
Dispersion -2.5274
Total -4.9345