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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

TPSSh/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2515116     -94.5973459     0.3458343     0.0000000 94.5973459
cm-1   7796.8     8433.2     -636.4      
eV -2564.714 0.967 -2563.747 -2574.125 1.046 -2573.079 9.411 -0.079 9.332 0.000 2574.125
A scaling factor of 0.9621 was used for the vibrational zero-point energy (VZPE).