return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy

Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

PBEPBE/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.5967365     -138.9303621     0.3336257     0.0000000 138.9303621
cm-1   5687.2     5200.1     487.1      
eV -3771.409 0.705 -3770.704 -3780.487 0.645 -3779.843 9.078 0.060 9.139 0.000 3780.487
A scaling factor of 0.9886 was used for the vibrational zero-point energy (VZPE).