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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

B2PLYP/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.4174853     -958.7150581     0.2975728     0.0000000 958.7150581
cm-1   3687.5     3336.7     350.8      
eV -26079.866 0.457 -26079.409 -26087.963 0.414 -26087.550 8.097 0.043 8.141 0.000 26087.963
A scaling factor of 0.9577 was used for the vibrational zero-point energy (VZPE).