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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

MP4=FULL/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -952.6504948     -952.9575541     0.3070593     0.0000000 952.9575541
cm-1   3573.0     3276.2     296.8      
eV -25922.938 0.443 -25922.495 -25931.294 0.406 -25930.888 8.356 0.037 8.392 0.000 25931.294
A scaling factor of 0.9788 was used for the vibrational zero-point energy (VZPE).