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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

CCSD(T)=FULL/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 -957.8322279     -958.1326873     0.3004594     0.0000000 958.1326873
cm-1   3740.0     3369.4     370.6      
eV -26063.940 0.464 -26063.477 -26072.116 0.418 -26071.699 8.176 0.046 8.222 0.000 26072.116
A scaling factor of 0.9637 was used for the vibrational zero-point energy (VZPE).