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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) | -265.563147 | -189.293290 | -76.244393 | 0.025464 | 66.9 kJ mol-1 |
Vibrational zero point energy (cm-1) | 12592 | 7099 | 4550 | -943 | -11.3 kJ mol-1 |
Total | 55.6 kJ mol-1 |