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 CHCl2 (dichloromethyl radical)

2009091408

BLYP/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.6239958     -958.9287609     0.3047651     0.0000000 958.9287609
cm-1   3630.6     3261.8     368.7      
eV -26085.486 0.450 -26085.035 -26093.779 0.404 -26093.374 8.293 0.046 8.339 0.000 26093.779
A scaling factor of 0.9924 was used for the vibrational zero-point energy (VZPE).