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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

PBE1PBE/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -947.9366755     -948.2280340     0.2913584     0.0000000 948.2280340
cm-1   3421.4     3305.5     115.9      
eV -25794.669 0.424 -25794.245 -25802.597 0.410 -25802.187 7.928 0.014 7.943 0.000 25802.597
A scaling factor of 0.8821 was used for the vibrational zero-point energy (VZPE).