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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

QCISD(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 -957.5588778     -957.8495309     0.2906532     0.0000000 957.8495309
cm-1   3692.1     3346.5     345.6      
eV -26056.502 0.458 -26056.044 -26064.411 0.415 -26063.996 7.909 0.043 7.952 0.000 26064.411
A scaling factor of 0.959 was used for the vibrational zero-point energy (VZPE).