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 CH2F (fluoromethyl radical)

2009091408

MP2=FULL/aug-cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.6417305     -138.9691394     0.3274088     0.0000000 138.9691394
cm-1   5799.7     5314.1     485.6      
eV -3772.633 0.719 -3771.914 -3781.543 0.659 -3780.884 8.909 0.060 8.969 0.000 3781.543
A scaling factor of 0.9564 was used for the vibrational zero-point energy (VZPE).