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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/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -312.5838253     -313.0535105     0.4696852     0.0000000 313.0535105
cm-1   2937.8     2995.6     -57.8      
eV -8505.838 0.364 -8505.474 -8518.619 0.371 -8518.248 12.781 -0.007 12.774 0.000 8518.619
A scaling factor of 0.9566 was used for the vibrational zero-point energy (VZPE).