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 | -84.089501 | -84.071513 | 0.017988 | 47.2 | 3948 | ||||
zpe (cm-1) | 7.2 | 600 | 3.5 | 291 | -0.001407 | -3.7 | -309 | ||
total | 0.016581 | 43.5 | 3639 |