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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B97D3/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 -94.2503211     -94.6109896     0.3606685     0.0000000 94.6109896
cm-1   7629.9     8401.7     -771.8      
eV -2564.682 0.946 -2563.736 -2574.496 1.042 -2573.454 9.814 -0.096 9.719 0.000 2574.496
A scaling factor of 0.9847 was used for the vibrational zero-point energy (VZPE).