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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

BLYP/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2438253     -94.5948207     0.3509954     0.0000000 94.5948207
cm-1   7631.8     8422.6     -790.8      
eV -2564.505 0.946 -2563.559 -2574.056 1.044 -2573.012 9.551 -0.098 9.453 0.000 2574.056
A scaling factor of 0.9923 was used for the vibrational zero-point energy (VZPE).