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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

CCSD(T)/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 -957.5736825     -957.8733504     0.2996679     0.0000000 957.8733504
cm-1   3675.3     3334.0     341.3      
eV -26056.905 0.456 -26056.449 -26065.059 0.413 -26064.646 8.154 0.042 8.197 0.000 26065.059
A scaling factor of 0.9625 was used for the vibrational zero-point energy (VZPE).