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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

MP3/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.5234348     -957.8204670     0.2970323     0.0000000 957.8204670
cm-1   3734.0     3370.7     363.4      
eV -26055.538 0.463 -26055.075 -26063.620 0.418 -26063.202 8.083 0.045 8.128 0.000 26063.620
A scaling factor of 0.9479 was used for the vibrational zero-point energy (VZPE).