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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

TPSSh/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -948.3104647     -948.5984906     0.2880259     0.0000000 948.5984906
cm-1   3797.9     3681.4     116.5      
eV -25804.840 0.471 -25804.369 -25812.678 0.456 -25812.221 7.838 0.014 7.852 0.000 25812.678
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).