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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

MP2/aug-cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.0941351     -94.4737301     0.3795950     0.0000000 94.4737301
cm-1   7826.9     8381.1     -554.2      
eV -2560.432 0.970 -2559.461 -2570.761 1.039 -2569.722 10.329 -0.069 10.261 0.000 2570.761
A scaling factor of 0.9497 was used for the vibrational zero-point energy (VZPE).