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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HCOOHH2O | Formic acid water dimer | HCOOH | Formic acid | H2O | Water |
Energy components
Dimer | Donor | Acceptor | difference | ||
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Energy (hartrees) | -266.226691 | -189.767944 | -76.434049 | 0.024698 | 64.8 kJ mol-1 |
Vibrational zero point energy (cm-1) | 12523 | 7071 | 4505 | -947 | -11.3 kJ mol-1 |
Total | 53.5 kJ mol-1 |