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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

QCISD/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.5573928     -957.8536494     0.2962566     0.0000000 957.8536494
cm-1   3721.9     3386.5     335.4      
eV -26056.462 0.461 -26056.000 -26064.523 0.420 -26064.103 8.062 0.042 8.103 0.000 26064.523
A scaling factor of 0.9553 was used for the vibrational zero-point energy (VZPE).