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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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Calculated Ionization Energy for for GaF (Gallium monofluoride)

2009091E

MP2=FULL/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2022.8947600     -2023.2640834     0.3693234     0.0000000 2023.2640834
cm-1   382.2     317.4     64.8      
eV -55045.766 0.047 -55045.718 -55055.816 0.039 -55055.776 10.050 0.008 10.058 0.000 55055.816
A scaling factor of 0.9494 was used for the vibrational zero-point energy (VZPE).