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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

wB97X-D/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.7179785     -94.0638234     0.3458449     0.0000000 94.0638234
cm-1   7635.4     8366.1     -730.7      
eV -2550.196 0.947 -2549.249 -2559.607 1.037 -2558.570 9.411 -0.091 9.320 0.000 2559.607
A scaling factor of 0.9478 was used for the vibrational zero-point energy (VZPE).