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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

CCD/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.1547089     -957.4683469     0.3136380     0.0000000 957.4683469
cm-1   3660.8     3281.0     379.8      
eV -26045.504 0.454 -26045.050 -26054.039 0.407 -26053.632 8.535 0.047 8.582 0.000 26054.039
A scaling factor of 0.9595 was used for the vibrational zero-point energy (VZPE).