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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NH3NH3 | Ammonia Dimer | NH3 | Ammonia | NH3 | Ammonia |
Energy components
Dimer | Donor | Acceptor | difference | ||
---|---|---|---|---|---|
Energy (hartrees) | -55.872190 | -55.872203 | -55.872203 | -55.872217 | -146692.5 kJ mol-1 |
Vibrational zero point energy (cm-1) | 14963 | 7162 | 7162 | -640 | -7.7 kJ mol-1 |
Total | -146700.1 kJ mol-1 |