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

B3LYP/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7950703     -139.1312407     0.3361704     0.0000000 139.1312407
cm-1   5708.7     5182.3     526.4      
eV -3776.806 0.708 -3776.098 -3785.954 0.643 -3785.311 9.148 0.065 9.213 0.000 3785.954
A scaling factor of 0.9654 was used for the vibrational zero-point energy (VZPE).