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 | -441.142180 | -441.092277 | 0.049903 | 131.0 | 10953 | ||||
zpe (cm-1) | 4.4 | 364 | 4.4 | 368 | 0.000019 | 0.0 | 4 | ||
total | 0.049922 | 131.1 | 10957 |