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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

MP4=FULL/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.8159653     -958.1103358     0.2943705     0.0000000 958.1103358
cm-1   3729.2     3370.7     358.5      
eV -26063.498 0.462 -26063.036 -26071.508 0.418 -26071.090 8.010 0.044 8.055 0.000 26071.508
A scaling factor of 0.9629 was used for the vibrational zero-point energy (VZPE).