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

HF/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.1116163     -957.4165746     0.3049583     0.0000000 957.4165746
cm-1   3736.4     3371.7     364.7      
eV -26044.332 0.463 -26043.868 -26052.630 0.418 -26052.212 8.298 0.045 8.344 0.000 26052.630
A scaling factor of 0.9085 was used for the vibrational zero-point energy (VZPE).