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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

TPSSh/daug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2892250     -94.6484926     0.3592676     0.0000000 94.6484926
cm-1   7916.3     8702.5     -786.2      
eV -2565.740 0.981 -2564.759 -2575.516 1.079 -2574.437 9.776 -0.097 9.679 0.000 2575.516
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).