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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B1B95/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2550574     -94.6140334     0.3589760     0.0000000 94.6140334
cm-1   7618.1     8451.4     -833.4      
eV -2564.811 0.945 -2563.866 -2574.579 1.048 -2573.531 9.768 -0.103 9.665 0.000 2574.579
A scaling factor of 0.9569 was used for the vibrational zero-point energy (VZPE).