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/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.4804827     -138.7940937     0.3136110     0.0000000 138.7940937
cm-1   5781.5     5313.2     468.3      
eV -3768.246 0.717 -3767.529 -3776.779 0.659 -3776.121 8.534 0.058 8.592 0.000 3776.779
A scaling factor of 0.9471 was used for the vibrational zero-point energy (VZPE).