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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

PBEPBE/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.3314311     -958.6271527     0.2957216     0.0000000 958.6271527
cm-1   3689.8     3325.8     364.0      
eV -26077.524 0.457 -26077.067 -26085.571 0.412 -26085.159 8.047 0.045 8.092 0.000 26085.571
A scaling factor of 0.9942 was used for the vibrational zero-point energy (VZPE).