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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

CCSD=FULL/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.7836310     -958.0845853     0.3009543     0.0000000 958.0845853
cm-1   3727.8     3340.0     387.8      
eV -26062.618 0.462 -26062.156 -26070.807 0.414 -26070.393 8.189 0.048 8.237 0.000 26070.807
A scaling factor of 0.9481 was used for the vibrational zero-point energy (VZPE).