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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

B3LYPultrafine/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.8233927     -959.1276486     0.3042559     0.0000000 959.1276486
cm-1   3687.1     3295.1     392.0      
eV -26090.911 0.457 -26090.454 -26099.191 0.409 -26098.782 8.279 0.049 8.328 0.000 26099.191
A scaling factor of 0.9667 was used for the vibrational zero-point energy (VZPE).