return to home page 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

Energy gap for CCO (Dicarbon monoxide)

18 11 02 13 40
triplet - singlet gap

Calculated at HSEh1PBE/cc-pVTZ

  triplet singlet difference
Units hartrees kJ mol-1 cm-1 hartrees kJ mol-1 cm-1 hartrees kJ mol-1 cm-1
Electronic Energy -151.155235     -151.109384     0.045850 120.4 10063
zpe (cm-1)   23.7 1983   24.0 2006 0.000105 0.3 23
total             0.045956 120.7 10086