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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) | -263.306546 | -187.688680 | -75.585960 | 0.031906 | 83.8 kJ mol-1 |
Vibrational zero point energy (cm-1) | 12589 | 7040 | 4327 | -1222 | -14.6 kJ mol-1 |
Total | 69.1 kJ mol-1 |