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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

QCISD(T)/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2022.6143862     -2022.9845224     0.3701362     0.0000000 2022.9845224
cm-1   338.1     310.8     27.3      
eV -55038.136 0.042 -55038.095 -55048.208 0.039 -55048.170 10.072 0.003 10.075 0.000 55048.208
A scaling factor of 0.9531 was used for the vibrational zero-point energy (VZPE).