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/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.6602192     -138.9923872     0.3321680     0.0000000 138.9923872
cm-1   5700.3     5197.5     502.8      
eV -3773.136 0.707 -3772.430 -3782.175 0.644 -3781.531 9.039 0.062 9.101 0.000 3782.175
A scaling factor of 0.9611 was used for the vibrational zero-point energy (VZPE).