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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

BLYP/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2600123     -94.6153251     0.3553128     0.0000000 94.6153251
cm-1   7659.6     8449.6     -790.0      
eV -2564.945 0.950 -2563.996 -2574.614 1.048 -2573.566 9.669 -0.098 9.571 0.000 2574.614
A scaling factor of 0.9975 was used for the vibrational zero-point energy (VZPE).