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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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H2OHCOOH | Water formic acid dimer 2 | H2O | Water | HCOOH | Formic acid | to O=C |
Energy components
Dimer | Donor | Acceptor | difference | ||
---|---|---|---|---|---|
Energy (hartrees) | -265.809921 | -76.323532 | -189.470707 | 0.015682 | 41.2 kJ mol-1 |
Vibrational zero point energy (cm-1) | 12197 | 4506 | 7036 | -654 | -7.8 kJ mol-1 |
Total | 33.4 kJ mol-1 |