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/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -137.8322370     -138.1551990     0.3229620     0.0000000 138.1551990
cm-1   5960.7     5471.3     489.4      
eV -3750.606 0.739 -3749.867 -3759.394 0.678 -3758.716 8.788 0.061 8.849 0.000 3759.394
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).