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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

HSEh1PBE/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -947.9710241     -948.2621619     0.2911377     0.0000000 948.2621619
cm-1   3420.4     3304.3     116.1      
eV -25795.603 0.424 -25795.179 -25803.526 0.410 -25803.116 7.922 0.014 7.937 0.000 25803.526
A scaling factor of 0.8831 was used for the vibrational zero-point energy (VZPE).