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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

PBEPBE/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 -94.1553872     -94.5160179     0.3606308     0.0000000 94.5160179
cm-1   7634.9     8415.5     -780.7      
eV -2562.098 0.947 -2561.152 -2571.912 1.043 -2570.868 9.813 -0.097 9.716 0.000 2571.912
A scaling factor of 0.9886 was used for the vibrational zero-point energy (VZPE).