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

PBEPBEultrafine/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.5928175     -138.9139690     0.3211515     0.0000000 138.9139690
cm-1   5695.3     5227.8     467.5      
eV -3771.302 0.706 -3770.596 -3780.041 0.648 -3779.393 8.739 0.058 8.797 0.000 3780.041
A scaling factor of 0.9863 was used for the vibrational zero-point energy (VZPE).