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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

MP3=FULL/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 -957.8008182     -958.1044059     0.3035877     0.0000000 958.1044059
cm-1   3963.3     3558.2     405.1      
eV -26063.086 0.491 -26062.594 -26071.347 0.441 -26070.906 8.261 0.050 8.311 0.000 26071.347
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).