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/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.3902904     -138.7025367     0.3122462     0.0000000 138.7025367
cm-1   5755.2     5325.8     429.4      
eV -3765.791 0.714 -3765.078 -3774.288 0.660 -3773.628 8.497 0.053 8.550 0.000 3774.288
A scaling factor of 0.9344 was used for the vibrational zero-point energy (VZPE).