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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

CCSD=FULL/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 -957.5707402     -957.8734222     0.3026820     0.0000000 957.8734222
cm-1   3868.9     3497.0     371.9      
eV -26056.825 0.480 -26056.345 -26065.061 0.434 -26064.628 8.236 0.046 8.283 0.000 26065.061
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).