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

MP3=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 -138.5011155     -138.8215795     0.3204641     0.0000000 138.8215795
cm-1   6092.8     5596.7     496.0      
eV -3768.807 0.755 -3768.052 -3777.527 0.694 -3776.833 8.720 0.061 8.782 0.000 3777.527
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).