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

HF/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.1004672     -138.4151772     0.3147100     -138.0701895 0.3449877
cm-1   5749.8     5275.8     474.0      
eV -3757.905 0.713 -3757.192 -3766.469 0.654 -3765.814 8.564 0.059 8.622 -3757.081 9.388
A scaling factor of 0.9042 was used for the vibrational zero-point energy (VZPE).