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/CEP-121G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -30.2703612     -30.6032550     0.3328938     0.0000000 30.6032550
cm-1   5689.4     5257.6     431.9      
eV -823.698 0.705 -822.993 -832.757 0.652 -832.105 9.059 0.054 9.112 0.000 832.757
A scaling factor of 0.976 was used for the vibrational zero-point energy (VZPE).