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 GaN (Gallium mononitride)

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 -1975.753001     -1975.694910     0.058090 152.5 12749
zpe (cm-1)   4.1 343   4.0 338 -0.000021 -0.1 -5
total             0.058069 152.5 12745