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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

HF/CEP-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -16.5681575     -16.8802805     0.3121229     0.0000000 16.8802805
cm-1   7753.7     8506.9     -753.3      
eV -450.842 0.961 -449.881 -459.336 1.055 -458.281 8.493 -0.093 8.400 0.000 459.336
A scaling factor of 0.898 was used for the vibrational zero-point energy (VZPE).