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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H2OH2O | water dimer | H2O | Water | H2O | Water |
Energy components
Dimer | Donor | Acceptor | difference | ||
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Energy (hartrees) | -150.022712 | -75.006136 | -75.006136 | 0.010439 | 27.4 kJ mol-1 |
Vibrational zero point energy (cm-1) | 9896 | 4414 | 4414 | -1067 | -12.8 kJ mol-1 |
Total | 14.6 kJ mol-1 |