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

B3PW91/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.6858241     -139.0132244     0.3274003     0.0000000 139.0132244
cm-1   5736.7     5247.8     488.9      
eV -3773.833 0.711 -3773.122 -3782.742 0.651 -3782.092 8.909 0.061 8.970 0.000 3782.742
A scaling factor of 0.9567 was used for the vibrational zero-point energy (VZPE).