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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

mPW1PW91/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.7914217     -959.1007634     0.3093417     0.0000000 959.1007634
cm-1   3745.9     3337.5     408.5      
eV -26090.041 0.464 -26089.577 -26098.459 0.414 -26098.045 8.418 0.051 8.468 0.000 26098.459
A scaling factor of 0.9544 was used for the vibrational zero-point energy (VZPE).