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/SDD

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.0600376     -138.3984879     0.3384503     0.0000000 138.3984879
cm-1   5639.3     5150.3     489.1      
eV -3756.805 0.699 -3756.105 -3766.014 0.639 -3765.376 9.210 0.061 9.270 0.000 3766.014
A scaling factor of 0.9004 was used for the vibrational zero-point energy (VZPE).