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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   8055.9     8826.8     -770.9      
eV -2550.196 0.999 -2549.197 -2559.607 1.094 -2558.512 9.411 -0.096 9.315 0.000 2559.607
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).