return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Energy gap for CF2 (Difluoromethylene)

18 11 02 13 40
singlet - triplet gap

Calculated at wB97X-D/3-21G*

  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