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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

wB97X-D/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2432389     -94.6006794     0.3574405     0.0000000 94.6006794
cm-1   8026.7     8845.3     -818.7      
eV -2564.489 0.995 -2563.494 -2574.215 1.097 -2573.119 9.726 -0.102 9.625 0.000 2574.215
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).