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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

B2PLYP/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 -958.5067043     -958.8076303     0.3009260     0.0000000 958.8076303
cm-1   3692.8     3331.5     361.3      
eV -26082.294 0.458 -26081.836 -26090.482 0.413 -26090.069 8.189 0.045 8.233 0.000 26090.482
A scaling factor of 0.961 was used for the vibrational zero-point energy (VZPE).