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

B3PW91/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.6919559     -139.0295963     0.3376404     0.0000000 139.0295963
cm-1   5706.0     5209.8     496.2      
eV -3774.000 0.707 -3773.293 -3783.188 0.646 -3782.542 9.188 0.062 9.249 0.000 3783.188
A scaling factor of 0.9601 was used for the vibrational zero-point energy (VZPE).