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

HSEh1PBE/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.4851158     -958.7895021     0.3043863     0.0000000 958.7895021
cm-1   3709.7     3315.8     393.9      
eV -26081.706 0.460 -26081.246 -26089.989 0.411 -26089.578 8.283 0.049 8.332 0.000 26089.989
A scaling factor of 0.9611 was used for the vibrational zero-point energy (VZPE).