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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

MP2=FULL/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.0507034     -94.4186560     0.3679526     0.0000000 94.4186560
cm-1   7901.2     8475.7     -574.5      
eV -2559.250 0.980 -2558.270 -2569.262 1.051 -2568.211 10.013 -0.071 9.941 0.000 2569.262
A scaling factor of 0.9527 was used for the vibrational zero-point energy (VZPE).