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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

B3LYPultrafine/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.7759291     -959.0799794     0.3040503     0.0000000 959.0799794
cm-1   3686.6     3316.9     369.7      
eV -26089.620 0.457 -26089.163 -26097.893 0.411 -26097.482 8.274 0.046 8.319 0.000 26097.893
A scaling factor of 0.97 was used for the vibrational zero-point energy (VZPE).