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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

HF/SDD

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.6938856     -93.9955526     0.3016671     0.0000000 93.9955526
cm-1   7767.5     8520.4     -752.9      
eV -2549.540 0.963 -2548.577 -2557.749 1.056 -2556.693 8.209 -0.093 8.115 0.000 2557.749
A scaling factor of 0.9004 was used for the vibrational zero-point energy (VZPE).