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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 CF2O+ (Carbonic difluoride cation)

2009091E

wB97X-D/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -312.5433941     -313.0150715     0.4716774     0.0000000 313.0150715
cm-1   2948.9     3017.6     -68.7      
eV -8504.738 0.366 -8504.373 -8517.573 0.374 -8517.199 12.835 -0.009 12.826 0.000 8517.573
A scaling factor of 0.9565 was used for the vibrational zero-point energy (VZPE).