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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) | -264.816391 | -76.031231 | -188.768419 | 0.016741 | 44.0 kJ mol-1 |
Vibrational zero point energy (cm-1) | 12446 | 4588 | 7251 | -607 | -7.3 kJ mol-1 |
Total | 36.7 kJ mol-1 |