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 SeO (Selenium monoxide)

18 11 02 13 40
triplet - singlet gap

Calculated at MP2/SDD

  triplet singlet difference
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