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

PBEPBEultrafine/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.5899638     -138.9107578     0.3207939     0.0000000 138.9107578
cm-1   5708.7     5232.6     476.1      
eV -3771.225 0.708 -3770.517 -3779.954 0.649 -3779.305 8.729 0.059 8.788 0.000 3779.954
A scaling factor of 0.9835 was used for the vibrational zero-point energy (VZPE).