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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

CCSD/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 -957.7144555     -958.0188319     0.3043764     0.0000000 958.0188319
cm-1   3709.3     3358.5     350.8      
eV -26060.736 0.460 -26060.276 -26069.018 0.416 -26068.602 8.283 0.043 8.326 0.000 26069.018
A scaling factor of 0.9558 was used for the vibrational zero-point energy (VZPE).