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

mPW1PW91/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7571592     -139.0935624     0.3364032     0.0000000 139.0935624
cm-1   5690.5     5174.8     515.7      
eV -3775.774 0.706 -3775.069 -3784.928 0.642 -3784.287 9.154 0.064 9.218 0.000 3784.928
A scaling factor of 0.954 was used for the vibrational zero-point energy (VZPE).