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 | -2472.299661 | -2472.268156 | 0.031505 | 82.7 | 6915 | ||||
zpe (cm-1) | 6.4 | 537 | 4.5 | 373 | -0.000743 | -2.0 | -163 | ||
total | 0.030762 | 80.8 | 6752 |