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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

wB97X-D/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.7401491     -959.0491286     0.3089795     0.0000000 959.0491286
cm-1   3732.6     3336.4     396.2      
eV -26088.646 0.463 -26088.183 -26097.054 0.414 -26096.640 8.408 0.049 8.457 0.000 26097.054
A scaling factor of 0.9565 was used for the vibrational zero-point energy (VZPE).