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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

wB97X-D/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 -958.7746934     -959.0793988     0.3047054     0.0000000 959.0793988
cm-1   3695.5     3313.2     382.2      
eV -26089.586 0.458 -26089.128 -26097.878 0.411 -26097.467 8.291 0.047 8.339 0.000 26097.878
A scaling factor of 0.9566 was used for the vibrational zero-point energy (VZPE).