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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

QCISD/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -953.0566254     -953.3531119     0.2964865     0.0000000 953.3531119
cm-1   3716.5     3299.0     417.5      
eV -25933.990 0.461 -25933.529 -25942.057 0.409 -25941.648 8.068 0.052 8.120 0.000 25942.057
A scaling factor of 0.9611 was used for the vibrational zero-point energy (VZPE).