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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)

2009091E

HF/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -311.2201030     -311.6356518     0.4155488     -311.1898773 0.4457746
cm-1   3076.4     3141.3     -64.9      
eV -8468.730 0.381 -8468.348 -8480.037 0.389 -8479.648 11.308 -0.008 11.300 -8467.907 12.130
A scaling factor of 0.908 was used for the vibrational zero-point energy (VZPE).