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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

TPSSh/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 -958.8324735     -959.1355192     0.3030457     0.0000000 959.1355192
cm-1   3677.8     3306.4     371.4      
eV -26091.158 0.456 -26090.702 -26099.405 0.410 -26098.995 8.246 0.046 8.292 0.000 26099.405
A scaling factor of 0.9652 was used for the vibrational zero-point energy (VZPE).