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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

PBEPBEultrafine/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.3787730     -958.6763128     0.2975397     0.0000000 958.6763128
cm-1   3670.0     3295.8     374.2      
eV -26078.813 0.455 -26078.358 -26086.909 0.409 -26086.501 8.096 0.046 8.143 0.000 26086.909
A scaling factor of 0.9888 was used for the vibrational zero-point energy (VZPE).