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

MP2=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 -138.5755646     -138.9020700     0.3265054     0.0000000 138.9020700
cm-1   5756.0     5295.6     460.4      
eV -3770.833 0.714 -3770.119 -3779.718 0.657 -3779.061 8.885 0.057 8.942 0.000 3779.718
A scaling factor of 0.9514 was used for the vibrational zero-point energy (VZPE).