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 | -1969.923463 | -1969.872101 | 0.051362 | 134.8 | 11273 | ||||
zpe (cm-1) | 3.7 | 305 | 4.7 | 396 | 0.000412 | 1.1 | 90 | ||
total | 0.051773 | 135.9 | 11363 |