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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

B3LYP/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 -958.7816718     -959.0889344     0.3072626     0.0000000 959.0889344
cm-1   3691.8     3310.8     381.0      
eV -26089.776 0.458 -26089.318 -26098.137 0.410 -26097.727 8.361 0.047 8.408 0.000 26098.137
A scaling factor of 0.9704 was used for the vibrational zero-point energy (VZPE).