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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

CCSD/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.4683343     -957.7608808     0.2925466     0.0000000 957.7608808
cm-1   3738.4     3368.4     370.0      
eV -26054.038 0.464 -26053.575 -26061.999 0.418 -26061.581 7.961 0.046 8.006 0.000 26061.999
A scaling factor of 0.9443 was used for the vibrational zero-point energy (VZPE).