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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

CCSD=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 -957.5419922     -957.8375590     0.2955668     0.0000000 957.8375590
cm-1   3900.2     3520.3     379.9      
eV -26056.043 0.484 -26055.559 -26064.085 0.436 -26063.649 8.043 0.047 8.090 0.000 26064.085
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).