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

CID/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.4193286     -957.7156950     0.2963663     0.0000000 957.7156950
cm-1   3744.0     3374.4     369.6      
eV -26052.705 0.464 -26052.241 -26060.769 0.418 -26060.351 8.065 0.046 8.110 0.000 26060.769
A scaling factor of 0.9237 was used for the vibrational zero-point energy (VZPE).