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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

B3LYP/CEP-121G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -35.6693449     -35.9936223     0.3242773     0.0000000 35.9936223
cm-1   3643.0     3271.2     371.8      
eV -970.612 0.452 -970.161 -979.436 0.406 -979.031 8.824 0.046 8.870 0.000 979.436
A scaling factor of 0.9745 was used for the vibrational zero-point energy (VZPE).