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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

BLYP/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 -94.2485019     -94.6079973     0.3594954     0.0000000 94.6079973
cm-1   7606.9     8426.0     -819.1      
eV -2564.632 0.943 -2563.689 -2574.415 1.045 -2573.370 9.782 -0.102 9.681 0.000 2574.415
A scaling factor of 0.9981 was used for the vibrational zero-point energy (VZPE).