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

HSEh1PBE/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.6135971     -138.9418241     0.3282269     0.0000000 138.9418241
cm-1   5710.3     5215.1     495.2      
eV -3771.868 0.708 -3771.160 -3780.799 0.647 -3780.153 8.932 0.061 8.993 0.000 3780.799
A scaling factor of 0.9619 was used for the vibrational zero-point energy (VZPE).