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

B3LYPultrafine/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 -138.7925571     -139.1279727     0.3354156     0.0000000 139.1279727
cm-1   5898.8     5359.8     539.0      
eV -3776.738 0.731 -3776.006 -3785.865 0.665 -3785.200 9.127 0.067 9.194 0.000 3785.865
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).