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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

PBEPBE/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -953.8857538     -954.1845081     0.2987543     0.0000000 954.1845081
cm-1   3581.2     3138.9     442.3      
eV -25956.551 0.444 -25956.107 -25964.681 0.389 -25964.292 8.130 0.055 8.184 0.000 25964.681
A scaling factor of 0.9535 was used for the vibrational zero-point energy (VZPE).