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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

PBEPBE/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.3374599     -958.6364469     0.2989870     0.0000000 958.6364469
cm-1   3690.6     3318.6     372.0      
eV -26077.688 0.458 -26077.231 -26085.824 0.411 -26085.413 8.136 0.046 8.182 0.000 26085.824
A scaling factor of 0.9939 was used for the vibrational zero-point energy (VZPE).