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

B3PW91/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7220901     -139.0542352     0.3321452     0.0000000 139.0542352
cm-1   5739.4     5232.8     506.6      
eV -3774.820 0.712 -3774.108 -3783.858 0.649 -3783.209 9.038 0.063 9.101 0.000 3783.858
A scaling factor of 0.9627 was used for the vibrational zero-point energy (VZPE).