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/aug-cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.1632204     -138.4740324     0.3108120     0.0000000 138.4740324
cm-1   5741.2     5259.0     482.2      
eV -3759.612 0.712 -3758.901 -3768.070 0.652 -3767.418 8.458 0.060 8.517 0.000 3768.070
A scaling factor of 0.9085 was used for the vibrational zero-point energy (VZPE).