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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B3LYP/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2801068     -94.6455678     0.3654610     0.0000000 94.6455678
cm-1   7647.2     8461.2     -814.1      
eV -2565.492 0.948 -2564.544 -2575.437 1.049 -2574.388 9.945 -0.101 9.844 0.000 2575.437
A scaling factor of 0.9704 was used for the vibrational zero-point energy (VZPE).