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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

TPSSh/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.7372937     -959.0407190     0.3034253     0.0000000 959.0407190
cm-1   3724.6     3342.9     381.7      
eV -26088.569 0.462 -26088.107 -26096.825 0.414 -26096.411 8.257 0.047 8.304 0.000 26096.825
A scaling factor of 0.9594 was used for the vibrational zero-point energy (VZPE).