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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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HCOOHH2O | Formic acid water dimer | HCOOH | Formic acid | H2O | Water |
Energy components
Dimer | Donor | Acceptor | difference | ||
---|---|---|---|---|---|
Energy (hartrees) | -266.046487 | -189.641096 | -76.380227 | 0.025164 | 66.1 kJ mol-1 |
Vibrational zero point energy (cm-1) | 12451 | 7005 | 4508 | -937 | -11.2 kJ mol-1 |
Total | 54.9 kJ mol-1 |