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

MP2/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.3884346     -138.7113719     0.3229373     0.0000000 138.7113719
cm-1   5760.0     5318.7     441.3      
eV -3765.741 0.714 -3765.027 -3774.528 0.659 -3773.869 8.788 0.055 8.842 0.000 3774.528
A scaling factor of 0.9406 was used for the vibrational zero-point energy (VZPE).