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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

B3PW91/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.6678810     -958.9762725     0.3083915     0.0000000 958.9762725
cm-1   3748.3     3338.0     410.3      
eV -26086.680 0.465 -26086.215 -26095.071 0.414 -26094.658 8.392 0.051 8.443 0.000 26095.071
A scaling factor of 0.9627 was used for the vibrational zero-point energy (VZPE).