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

MP4=FULL/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.4598502     -138.7854853     0.3256352     0.0000000 138.7854853
cm-1   5761.1     5296.8     464.3      
eV -3767.684 0.714 -3766.970 -3776.545 0.657 -3775.888 8.861 0.058 8.919 0.000 3776.545
A scaling factor of 0.9752 was used for the vibrational zero-point energy (VZPE).