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 | |||||||
---|---|---|---|---|---|---|---|---|---|
Units | hartrees | kJ mol-1 | cm-1 | hartrees | kJ mol-1 | cm-1 | hartrees | kJ mol-1 | cm-1 |
Electronic Energy | -151.245124 | -151.202909 | 0.042215 | 110.8 | 9265 | ||||
zpe (cm-1) | 23.7 | 1983 | 24.0 | 2004 | 0.000097 | 0.3 | 21 | ||
total | 0.042312 | 111.1 | 9286 |