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Calculated Ionization Energy for for CH2NH (Methanimine)

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 -94.2811613     -94.6347768     0.3536155     0.0000000 94.6347768
cm-1   7676.4     8410.0     -733.6      
eV -2565.521 0.952 -2564.569 -2575.143 1.043 -2574.101 9.622 -0.091 9.531 0.000 2575.143
A scaling factor of 0.9587 was used for the vibrational zero-point energy (VZPE).