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

QCISD/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.4819628     -957.7759326     0.2939698     0.0000000 957.7759326
cm-1   3737.6     3383.3     354.3      
eV -26054.409 0.463 -26053.946 -26062.409 0.419 -26061.989 7.999 0.044 8.043 0.000 26062.409
A scaling factor of 0.9454 was used for the vibrational zero-point energy (VZPE).