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

CCD/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.5954178     -957.8958922     0.3004744     0.0000000 957.8958922
cm-1   3717.5     3368.0     349.5      
eV -26057.496 0.461 -26057.036 -26065.673 0.418 -26065.255 8.176 0.043 8.220 0.000 26065.673
A scaling factor of 0.9472 was used for the vibrational zero-point energy (VZPE).