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

B2PLYP=FULL/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.6348522     -138.9551939     0.3203417     0.0000000 138.9551939
cm-1   5722.2     5240.2     482.0      
eV -3772.446 0.709 -3771.737 -3781.163 0.650 -3780.513 8.717 0.060 8.777 0.000 3781.163
A scaling factor of 0.9585 was used for the vibrational zero-point energy (VZPE).