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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H2OHCOOH | Water formic acid dimer 1 | H2O | Water | HCOOH | Formic acid | to O-C |
Energy components
Dimer | Donor | Acceptor | difference | ||
---|---|---|---|---|---|
Energy (hartrees) | -265.928558 | -76.348614 | -189.567772 | 0.012173 | 32.0 kJ mol-1 |
Vibrational zero point energy (cm-1) | 12021 | 4509 | 7022 | -490 | -5.9 kJ mol-1 |
Total | 26.1 kJ mol-1 |