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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B2PLYP/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 -94.1762530     -94.5377068     0.3614538     0.0000000 94.5377068
cm-1   7682.6     8435.7     -753.0      
eV -2562.666 0.953 -2561.714 -2572.502 1.046 -2571.456 9.836 -0.093 9.742 0.000 2572.502
A scaling factor of 0.9524 was used for the vibrational zero-point energy (VZPE).