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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B97D3/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2206536     -94.5757073     0.3550537     0.0000000 94.5757073
cm-1   7663.2     8418.2     -755.1      
eV -2563.874 0.950 -2562.924 -2573.536 1.044 -2572.492 9.662 -0.094 9.568 0.000 2573.536
A scaling factor of 0.9915 was used for the vibrational zero-point energy (VZPE).