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/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 -138.7514074     -139.0810019     0.3295945     0.0000000 139.0810019
cm-1   5944.4     5420.8     523.5      
eV -3775.618 0.737 -3774.881 -3784.587 0.672 -3783.914 8.969 0.065 9.034 0.000 3784.587
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).