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 > Excited State > Singlet triplet gap |
triplet | singlet | difference | |||||||
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Units | hartrees | kJ mol-1 | cm-1 | hartrees | kJ mol-1 | cm-1 | hartrees | kJ mol-1 | cm-1 |
Electronic Energy | -151.155235 | -151.109384 | 0.045850 | 120.4 | 10063 | ||||
zpe (cm-1) | 23.7 | 1983 | 24.0 | 2006 | 0.000105 | 0.3 | 23 | ||
total | 0.045956 | 120.7 | 10086 |