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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

MP2/CEP-121G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -35.1755906     -35.4821718     0.3065812     0.0000000 35.4821718
cm-1   3712.2     3370.1     342.1      
eV -957.176 0.460 -956.716 -965.519 0.418 -965.101 8.342 0.042 8.385 0.000 965.519
A scaling factor of 0.976 was used for the vibrational zero-point energy (VZPE).