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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

QCISD/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.1005704     -94.4638553     0.3632849     0.0000000 94.4638553
cm-1   7746.3     8490.1     -743.8      
eV -2560.607 0.960 -2559.646 -2570.492 1.053 -2569.440 9.885 -0.092 9.793 0.000 2570.492
A scaling factor of 0.9624 was used for the vibrational zero-point energy (VZPE).