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) | -265.461467 | -189.232379 | -76.196848 | 0.032240 | 84.6 kJ mol-1 |
Vibrational zero point energy (cm-1) | 12505 | 6998 | 4447 | -1061 | -12.7 kJ mol-1 |
Total | 72.0 kJ mol-1 |