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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

CCSD(T)=FULL/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.5579874     -957.8490865     0.2910990     0.0000000 957.8490865
cm-1   3717.3     3363.2     354.0      
eV -26056.478 0.461 -26056.017 -26064.399 0.417 -26063.982 7.921 0.044 7.965 0.000 26064.399
A scaling factor of 0.9632 was used for the vibrational zero-point energy (VZPE).