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

HSEh1PBE/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.6446173     -138.9759260     0.3313087     0.0000000 138.9759260
cm-1   5707.0     5204.3     502.7      
eV -3772.712 0.708 -3772.004 -3781.727 0.645 -3781.082 9.015 0.062 9.078 0.000 3781.727
A scaling factor of 0.9604 was used for the vibrational zero-point energy (VZPE).