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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

MP4=FULL/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.5911314     -957.8876776     0.2965462     0.0000000 957.8876776
cm-1   3727.5     3392.9     334.6      
eV -26057.380 0.462 -26056.918 -26065.449 0.421 -26065.029 8.069 0.041 8.111 0.000 26065.449
A scaling factor of 0.9752 was used for the vibrational zero-point energy (VZPE).