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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

B3PW91/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.6609160     -958.9686731     0.3077570     0.0000000 958.9686731
cm-1   3696.9     3318.4     378.5      
eV -26086.490 0.458 -26086.032 -26094.865 0.411 -26094.453 8.374 0.047 8.421 0.000 26094.865
A scaling factor of 0.9646 was used for the vibrational zero-point energy (VZPE).