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 |
singlet | triplet | difference | |||||||
---|---|---|---|---|---|---|---|---|---|
Units | hartrees | kJ mol-1 | cm-1 | hartrees | kJ mol-1 | cm-1 | hartrees | kJ mol-1 | cm-1 |
Electronic Energy | -109.381396 | -109.112932 | 0.268464 | 704.9 | 58921 | ||||
zpe (cm-1) | 14.0 | 1167 | 10.2 | 854 | -0.001425 | -3.7 | -313 | ||
total | 0.267039 | 701.1 | 58608 |