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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

MP2/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.0234270     -94.3897798     0.3663528     0.0000000 94.3897798
cm-1   7821.6     8394.2     -572.6      
eV -2558.508 0.970 -2557.538 -2568.477 1.041 -2567.436 9.969 -0.071 9.898 0.000 2568.477
A scaling factor of 0.9445 was used for the vibrational zero-point energy (VZPE).