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

MP2=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 -138.4314467     -138.7569125     0.3254659     0.0000000 138.7569125
cm-1   5830.5     5348.3     482.3      
eV -3766.911 0.723 -3766.188 -3775.768 0.663 -3775.105 8.856 0.060 8.916 0.000 3775.768
A scaling factor of 0.9692 was used for the vibrational zero-point energy (VZPE).