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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

CCSD(T)/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.5625880     -957.8533247     0.2907366     0.0000000 957.8533247
cm-1   3752.5     3381.7     370.8      
eV -26056.603 0.465 -26056.138 -26064.514 0.419 -26064.095 7.911 0.046 7.957 0.000 26064.514
A scaling factor of 0.9626 was used for the vibrational zero-point energy (VZPE).