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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

M06-2X/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.7437640     -959.0488301     0.3050660     0.0000000 959.0488301
cm-1   3703.7     3286.0     417.6      
eV -26088.745 0.459 -26088.285 -26097.046 0.407 -26096.638 8.301 0.052 8.353 0.000 26097.046
A scaling factor of 0.9557 was used for the vibrational zero-point energy (VZPE).