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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

CID/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.4931070     -957.7914238     0.2983168     0.0000000 957.7914238
cm-1   3752.6     3370.3     382.3      
eV -26054.712 0.465 -26054.247 -26062.830 0.418 -26062.412 8.118 0.047 8.165 0.000 26062.830
A scaling factor of 0.9291 was used for the vibrational zero-point energy (VZPE).