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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

MP3=FULL/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.1560570     -957.4684959     0.3124389     0.0000000 957.4684959
cm-1   3847.5     3459.2     388.4      
eV -26045.541 0.477 -26045.064 -26054.043 0.429 -26053.614 8.502 0.048 8.550 0.000 26054.043
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).