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

QCISD(T)=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 -138.6060002     -138.9322451     0.3262449     0.0000000 138.9322451
cm-1   5978.6     5465.9     512.7      
eV -3771.661 0.741 -3770.920 -3780.539 0.678 -3779.861 8.878 0.064 8.941 0.000 3780.539
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).