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 | -1975.753001 | -1975.694910 | 0.058090 | 152.5 | 12749 | ||||
zpe (cm-1) | 4.1 | 343 | 4.0 | 338 | -0.000021 | -0.1 | -5 | ||
total | 0.058069 | 152.5 | 12745 |