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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

HF/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.0536698     -957.3580487     0.3043789     0.0000000 957.3580487
cm-1   3733.7     3371.4     362.3      
eV -26042.755 0.463 -26042.292 -26051.037 0.418 -26050.619 8.283 0.045 8.327 0.000 26051.037
A scaling factor of 0.8985 was used for the vibrational zero-point energy (VZPE).