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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B1B95/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2568504     -94.6154227     0.3585723     0.0000000 94.6154227
cm-1   7606.1     8429.0     -822.9      
eV -2564.859 0.943 -2563.916 -2574.617 1.045 -2573.572 9.757 -0.102 9.655 0.000 2574.617
A scaling factor of 0.9571 was used for the vibrational zero-point energy (VZPE).