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
| S22-2 | |||
|---|---|---|---|
| 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 |
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| Stoichiometry | 1 | -1 | -1 |
| Natom | 6 | 3 | 3 |
| Charge | 0 | 0 | 0 |
| Multiplicity | 1 | 1 | 1 |
Interactive Molecule
Format Geometry
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 | -8.1012 |
| Exchange | 8.1468 |
| Induction | -2.4527 |
| Dispersion | -2.5274 |
| Total | -4.9345 |
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.
