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/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.6544152     -958.9565205     0.3021053     0.0000000 958.9565205
cm-1   3693.8     3282.5     411.2      
eV -26086.313 0.458 -26085.855 -26094.534 0.407 -26094.127 8.221 0.051 8.272 0.000 26094.534
A scaling factor of 0.9524 was used for the vibrational zero-point energy (VZPE).