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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

TPSSh/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.7973645     -959.1030975     0.3057330     0.0000000 959.1030975
cm-1   3729.7     3336.0     393.7      
eV -26090.203 0.462 -26089.741 -26098.523 0.414 -26098.109 8.319 0.049 8.368 0.000 26098.523
A scaling factor of 0.9632 was used for the vibrational zero-point energy (VZPE).