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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H2OHCOOH | Water formic acid dimer 2 | H2O | Water | HCOOH | Formic acid | to O=C |
Energy components
Dimer | Donor | Acceptor | difference | ||
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Energy (hartrees) | -264.690943 | -75.973965 | -188.686990 | 0.029989 | 78.7 kJ mol-1 |
Vibrational zero point energy (cm-1) | 12122 | 4182 | 6870 | -1071 | -12.8 kJ mol-1 |
Total | 65.9 kJ mol-1 |