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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

HF/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -946.7807697     -947.0814409     0.3006712     0.0000000 947.0814409
cm-1   3336.2     3262.8     73.4      
eV -25763.215 0.414 -25762.801 -25771.397 0.405 -25770.992 8.182 0.009 8.191 0.000 25771.397
A scaling factor of 0.8165 was used for the vibrational zero-point energy (VZPE).