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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

CCSD(T)/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.7434775     -958.0451247     0.3016472     0.0000000 958.0451247
cm-1   3714.1     3374.4     339.7      
eV -26061.525 0.460 -26061.065 -26069.734 0.418 -26069.315 8.208 0.042 8.250 0.000 26069.734
A scaling factor of 0.9699 was used for the vibrational zero-point energy (VZPE).