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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

CCSD=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 -957.8015279     -958.1047642     0.3032363     0.0000000 958.1047642
cm-1   3737.1     3356.3     380.9      
eV -26063.105 0.463 -26062.642 -26071.357 0.416 -26070.940 8.251 0.047 8.299 0.000 26071.357
A scaling factor of 0.951 was used for the vibrational zero-point energy (VZPE).