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

MP3=FULL/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.4174026     -138.7346181     0.3172155     0.0000000 138.7346181
cm-1   5729.1     5241.8     487.3      
eV -3766.529 0.710 -3765.819 -3775.161 0.650 -3774.511 8.632 0.060 8.692 0.000 3775.161
A scaling factor of 0.9403 was used for the vibrational zero-point energy (VZPE).