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/CEP-121G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -30.1474769     -30.4598476     0.3123707     0.0000000 30.4598476
cm-1   5744.9     5289.7     455.2      
eV -820.355 0.712 -819.642 -828.855 0.656 -828.199 8.500 0.056 8.556 0.000 828.855
A scaling factor of 0.9034 was used for the vibrational zero-point energy (VZPE).