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/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.6306893     -138.9603466     0.3296574     0.0000000 138.9603466
cm-1   5713.5     5247.8     465.7      
eV -3772.333 0.708 -3771.625 -3781.303 0.651 -3780.653 8.970 0.058 9.028 0.000 3781.303
A scaling factor of 0.951 was used for the vibrational zero-point energy (VZPE).