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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H2OH2CO | water formaldehyde dimer | H2O | Water | H2CO | Formaldehyde |
Energy components
Dimer | Donor | Acceptor | difference | ||
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Energy (hartrees) | -39.189091 | -16.855061 | -22.326898 | 0.007131 | 18.7 kJ mol-1 |
Vibrational zero point energy (cm-1) | 10869 | 4576 | 5730 | -563 | -6.7 kJ mol-1 |
Total | 12.0 kJ mol-1 |