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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

MP2/CEP-121G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -16.8139762     -17.1781325     0.3641564     0.0000000 17.1781325
cm-1   7880.4     8418.9     -538.5      
eV -457.532 0.977 -456.555 -467.441 1.044 -466.397 9.909 -0.067 9.842 0.000 467.441
A scaling factor of 0.9528 was used for the vibrational zero-point energy (VZPE).