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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

QCISD/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.9915231     -94.3373389     0.3458158     0.0000000 94.3373389
cm-1   7738.5     8434.5     -696.0      
eV -2557.639 0.959 -2556.680 -2567.050 1.046 -2566.004 9.410 -0.086 9.324 0.000 2567.050
A scaling factor of 0.9523 was used for the vibrational zero-point energy (VZPE).