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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

B2PLYP/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -947.8676935     -948.1446831     0.2769897     0.0000000 948.1446831
cm-1   3843.5     3745.2     98.3      
eV -25792.792 0.477 -25792.315 -25800.329 0.464 -25799.865 7.537 0.012 7.549 0.000 25800.329
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).