Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
|
|
You are here: Calculated > Energy > Excited State > Singlet triplet gap |
singlet | triplet | difference | |||||||
---|---|---|---|---|---|---|---|---|---|
Units | hartrees | kJ mol-1 | cm-1 | hartrees | kJ mol-1 | cm-1 | hartrees | kJ mol-1 | cm-1 |
Electronic Energy | -236.338140 | -236.260369 | 0.077771 | 204.2 | 17069 | ||||
zpe (cm-1) | 17.9 | 1493 | 17.5 | 1460 | -0.000151 | -0.4 | -33 | ||
total | 0.077620 | 203.8 | 17036 |