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/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.6829224     -139.0067197     0.3237974     0.0000000 139.0067197
cm-1   5978.4     5474.4     504.0      
eV -3773.754 0.741 -3773.013 -3782.565 0.679 -3781.886 8.811 0.062 8.873 0.000 3782.565
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).