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 SeO (Selenium monoxide)

18 11 02 13 40
triplet - singlet gap

Calculated at CCD/6-31G

  triplet singlet difference
Units hartrees kJ mol-1 cm-1 hartrees kJ mol-1 cm-1 hartrees kJ mol-1 cm-1
Electronic Energy -2472.299661     -2472.268156     0.031505 82.7 6915
zpe (cm-1)   6.4 537   4.5 373 -0.000743 -2.0 -163
total             0.030762 80.8 6752