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 B1B95/6-311G**

  triplet singlet difference
Units hartrees kJ mol-1 cm-1 hartrees kJ mol-1 cm-1 hartrees kJ mol-1 cm-1
Electronic Energy -151.245124     -151.202909     0.042215 110.8 9265
zpe (cm-1)   23.7 1983   24.0 2004 0.000097 0.3 21
total             0.042312 111.1 9286