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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

MP3=FULL/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.7822075     -958.0835077     0.3013002     0.0000000 958.0835077
cm-1   3699.9     3313.2     386.7      
eV -26062.579 0.459 -26062.121 -26070.778 0.411 -26070.367 8.199 0.048 8.247 0.000 26070.778
A scaling factor of 0.9326 was used for the vibrational zero-point energy (VZPE).