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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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H2OHCOOH | Water formic acid dimer 2 | H2O | Water | HCOOH | Formic acid | to O=C |
Energy components
Dimer | Donor | Acceptor | difference | ||
---|---|---|---|---|---|
Energy (hartrees) | -264.914638 | -76.061298 | -188.839506 | 0.013833 | 36.3 kJ mol-1 |
Vibrational zero point energy (cm-1) | 12318 | 4563 | 7210 | -545 | -6.5 kJ mol-1 |
Total | 29.8 kJ mol-1 |