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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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You are here: Calculated > Energy > Optimized > Hydrogen bonds |
Dimer | H Donor | H Acceptor | comment | |||
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HCOOHH2O | Formic acid water dimer | HCOOH | Formic acid | H2O | Water |
Energy components
Dimer | Donor | Acceptor | difference | ||
---|---|---|---|---|---|
Energy (hartrees) | -265.724007 | -189.474847 | -76.323142 | -0.073982 | -194.2 kJ mol-1 |
Vibrational zero point energy (cm-1) | 12458 | 7098 | 4510 | -850 | -10.2 kJ mol-1 |
Total | -204.4 kJ mol-1 |