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

mPW1PW91/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7054349     -139.0332927     0.3278578     0.0000000 139.0332927
cm-1   5712.1     5235.9     476.2      
eV -3774.367 0.708 -3773.659 -3783.288 0.649 -3782.639 8.921 0.059 8.980 0.000 3783.288
A scaling factor of 0.9515 was used for the vibrational zero-point energy (VZPE).