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

MP4=FULL/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.6057707     -138.9325921     0.3268215     0.0000000 138.9325921
cm-1   5766.7     5311.0     455.8      
eV -3771.655 0.715 -3770.940 -3780.548 0.658 -3779.890 8.893 0.057 8.950 0.000 3780.548
A scaling factor of 0.9693 was used for the vibrational zero-point energy (VZPE).