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

B1B95/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7505277     -139.0790705     0.3285428     0.0000000 139.0790705
cm-1   5708.5     5202.1     506.4      
eV -3775.594 0.708 -3774.886 -3784.534 0.645 -3783.889 8.940 0.063 9.003 0.000 3784.534
A scaling factor of 0.9569 was used for the vibrational zero-point energy (VZPE).