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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

HF/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.1016856     -957.4044486     0.3027631     0.0000000 957.4044486
cm-1   3708.5     3355.3     353.1      
eV -26044.061 0.460 -26043.602 -26052.300 0.416 -26051.884 8.239 0.044 8.282 0.000 26052.300
A scaling factor of 0.908 was used for the vibrational zero-point energy (VZPE).