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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

TPSSh/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -174.4277911     -174.8817789     0.4539878     0.0000000 174.8817789
cm-1   675.7     549.0     126.7      
eV -4746.422 0.084 -4746.338 -4758.775 0.068 -4758.707 12.354 0.016 12.369 0.000 4758.775
A scaling factor of 0.965 was used for the vibrational zero-point energy (VZPE).
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