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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 FCO (Carbonyl fluoride)

2009091E

mPW1PW91/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -212.6972009     -213.0413957     0.3441948     0.0000000 213.0413957
cm-1   2346.4     1767.7     578.8      
eV -5787.785 0.291 -5787.494 -5797.151 0.219 -5796.932 9.366 0.072 9.438 0.000 5797.151
A scaling factor of 0.9483 was used for the vibrational zero-point energy (VZPE).