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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 FO (Oxygen monofluoride)

2009091E

HF/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -173.6847137     -174.1230361     0.4383223     -173.5475245 0.5755115
cm-1   601.8     527.9     73.9      
eV -4726.201 0.075 -4726.127 -4738.129 0.065 -4738.063 11.927 0.009 11.937 -4722.468 15.660
A scaling factor of 0.8985 was used for the vibrational zero-point energy (VZPE).