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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

MP2=FULL/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.6127476     -957.9052993     0.2925517     0.0000000 957.9052993
cm-1   3710.1     3376.7     333.4      
eV -26057.968 0.460 -26057.508 -26065.929 0.419 -26065.510 7.961 0.041 8.002 0.000 26065.929
A scaling factor of 0.9399 was used for the vibrational zero-point energy (VZPE).