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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

MP2/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 -957.6817734     -957.9800881     0.2983147     0.0000000 957.9800881
cm-1   3717.4     3382.9     334.5      
eV -26059.846 0.461 -26059.385 -26067.964 0.419 -26067.544 8.118 0.041 8.159 0.000 26067.964
A scaling factor of 0.9529 was used for the vibrational zero-point energy (VZPE).