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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

CCSD=FULL/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.6251096     -957.9224528     0.2973432     0.0000000 957.9224528
cm-1   3712.8     3363.3     349.5      
eV -26058.304 0.460 -26057.844 -26066.396 0.417 -26065.979 8.091 0.043 8.134 0.000 26066.396
A scaling factor of 0.9475 was used for the vibrational zero-point energy (VZPE).