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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

wB97X-D/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -948.2340284     -948.5277429     0.2937145     0.0000000 948.5277429
cm-1   3874.8     3716.0     158.8      
eV -25802.760 0.480 -25802.280 -25810.753 0.461 -25810.292 7.992 0.020 8.012 0.000 25810.753
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).