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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

B3LYPultrafine/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 -958.8244144     -959.1295083     0.3050938     0.0000000 959.1295083
cm-1   3686.3     3296.8     389.5      
eV -26090.939 0.457 -26090.482 -26099.241 0.409 -26098.832 8.302 0.048 8.350 0.000 26099.241
A scaling factor of 0.9675 was used for the vibrational zero-point energy (VZPE).