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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

HF/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.1096870     -957.4145041     0.3048171     0.0000000 957.4145041
cm-1   3739.3     3373.3     365.9      
eV -26044.279 0.464 -26043.815 -26052.574 0.418 -26052.155 8.294 0.045 8.340 0.000 26052.574
A scaling factor of 0.9044 was used for the vibrational zero-point energy (VZPE).