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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

B3PW91/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 -958.7031670     -959.0085988     0.3054318     0.0000000 959.0085988
cm-1   3699.2     3307.4     391.8      
eV -26087.640 0.459 -26087.181 -26095.951 0.410 -26095.541 8.311 0.049 8.360 0.000 26095.951
A scaling factor of 0.9651 was used for the vibrational zero-point energy (VZPE).