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 | ||
---|---|---|---|---|---|
Energy (hartrees) | -39.993271 | -17.177811 | -22.806519 | 0.008942 | 23.5 kJ mol-1 |
Vibrational zero point energy (cm-1) | 10892 | 4523 | 5637 | -732 | -8.8 kJ mol-1 |
Total | 14.7 kJ mol-1 |