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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

G4

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -212.7039910     -213.0477380     0.3437470     0.0000000 213.0477380
cm-1   2490.2     1821.7     668.6      
eV -5787.970 0.309 -5787.661 -5797.324 0.226 -5797.098 9.354 0.083 9.437 0.000 5797.324
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).