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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

QCISD(T)=FULL/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 -957.8331171     -958.1332194     0.3001023     0.0000000 958.1332194
cm-1   3870.6     3491.5     379.1      
eV -26063.965 0.480 -26063.485 -26072.131 0.433 -26071.698 8.166 0.047 8.213 0.000 26072.131
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).