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

B3PW91/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.6887242     -139.0164868     0.3277626     0.0000000 139.0164868
cm-1   5713.4     5234.2     479.2      
eV -3773.912 0.708 -3773.204 -3782.831 0.649 -3782.182 8.919 0.059 8.978 0.000 3782.831
A scaling factor of 0.9584 was used for the vibrational zero-point energy (VZPE).