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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

CCD/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.8627394     -94.2017654     0.3390259     0.0000000 94.2017654
cm-1   8016.4     8411.9     -395.5      
eV -2554.135 0.994 -2553.141 -2563.360 1.043 -2562.317 9.225 -0.049 9.176 0.000 2563.360
A scaling factor of 0.9595 was used for the vibrational zero-point energy (VZPE).