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

B2PLYP/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.6539001     -138.9712322     0.3173322     0.0000000 138.9712322
cm-1   5719.0     5271.3     447.7      
eV -3772.964 0.709 -3772.255 -3781.600 0.654 -3780.946 8.635 0.056 8.691 0.000 3781.600
A scaling factor of 0.955 was used for the vibrational zero-point energy (VZPE).