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/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7052875     -139.0376167     0.3323292     0.0000000 139.0376167
cm-1   5695.4     5208.2     487.2      
eV -3774.363 0.706 -3773.657 -3783.406 0.646 -3782.760 9.043 0.060 9.104 0.000 3783.406
A scaling factor of 0.9523 was used for the vibrational zero-point energy (VZPE).