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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

M06-2X/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -312.5237975     -313.0026991     0.4789016     0.0000000 313.0026991
cm-1   3128.7     3203.1     -74.4      
eV -8504.205 0.388 -8503.817 -8517.237 0.397 -8516.839 13.032 -0.009 13.022 0.000 8517.237
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).