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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B3LYPultrafine/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 -94.2763249     -94.6406126     0.3642877     0.0000000 94.6406126
cm-1   7649.6     8437.9     -788.2      
eV -2565.389 0.948 -2564.441 -2575.302 1.046 -2574.256 9.913 -0.098 9.815 0.000 2575.302
A scaling factor of 0.9627 was used for the vibrational zero-point energy (VZPE).