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

wB97X-D/CEP-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -30.6338894     -30.9605278     0.3266384     0.0000000 30.9605278
cm-1   6010.3     5464.7     545.6      
eV -833.591 0.745 -832.845 -842.479 0.678 -841.801 8.888 0.068 8.956 0.000 842.479
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).