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

QCISD/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.2465121     -138.5729020     0.3263899     0.0000000 138.5729020
cm-1   5615.3     5188.3     426.9      
eV -3761.879 0.696 -3761.183 -3770.760 0.643 -3770.117 8.882 0.053 8.934 0.000 3770.760
A scaling factor of 0.9636 was used for the vibrational zero-point energy (VZPE).