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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

PBEPBE/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -947.8053435     -948.0798932     0.2745497     0.0000000 948.0798932
cm-1   3402.1     3291.6     110.5      
eV -25791.095 0.422 -25790.673 -25798.566 0.408 -25798.158 7.471 0.014 7.485 0.000 25798.566
A scaling factor of 0.9136 was used for the vibrational zero-point energy (VZPE).