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/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.4939448     -138.8102665     0.3163217     0.0000000 138.8102665
cm-1   5769.7     5314.0     455.7      
eV -3768.612 0.715 -3767.897 -3777.219 0.659 -3776.561 8.608 0.056 8.664 0.000 3777.219
A scaling factor of 0.9486 was used for the vibrational zero-point energy (VZPE).