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

M06-2X/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -948.2750070     -948.5670179     0.2920110     0.0000000 948.5670179
cm-1   3885.7     3782.2     103.5      
eV -25803.875 0.482 -25803.393 -25811.821 0.469 -25811.352 7.946 0.013 7.959 0.000 25811.821
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).