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/6-311+G(3df,2p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.5766079     -138.9014917     0.3248838     0.0000000 138.9014917
cm-1   5725.8     5250.4     475.4      
eV -3770.861 0.710 -3770.151 -3779.702 0.651 -3779.051 8.841 0.059 8.899 0.000 3779.702
A scaling factor of 0.9427 was used for the vibrational zero-point energy (VZPE).