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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 CHF2+ (difluoromethyl cation)

2009091E

CCD/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -235.9791202     -236.2917684     0.3126482     0.0000000 236.2917684
cm-1   4460.2     4078.8     381.4      
eV -6421.318 0.553 -6420.765 -6429.826 0.506 -6429.320 8.508 0.047 8.555 0.000 6429.826
A scaling factor of 0.9565 was used for the vibrational zero-point energy (VZPE).