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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B3LYP/CEP-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -16.9644752     -17.3231238     0.3586486     0.0000000 17.3231238
cm-1   7652.0     8439.1     -787.1      
eV -461.627 0.949 -460.678 -471.386 1.046 -470.340 9.759 -0.098 9.662 0.000 471.386
A scaling factor of 0.9657 was used for the vibrational zero-point energy (VZPE).