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

MP2/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.4453315     -957.7334696     0.2881381     0.0000000 957.7334696
cm-1   3762.0     3412.2     349.8      
eV -26053.412 0.466 -26052.946 -26061.253 0.423 -26060.830 7.841 0.043 7.884 0.000 26061.253
A scaling factor of 0.9365 was used for the vibrational zero-point energy (VZPE).