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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

TPSSh/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2820112     -94.6405371     0.3585259     0.0000000 94.6405371
cm-1   7697.5     8434.4     -736.8      
eV -2565.544 0.954 -2564.590 -2575.300 1.046 -2574.254 9.756 -0.091 9.665 0.000 2575.300
A scaling factor of 0.9625 was used for the vibrational zero-point energy (VZPE).