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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

MP2=FULL/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.9897000     -94.3575138     0.3678138     0.0000000 94.3575138
cm-1   7897.7     8417.6     -519.9      
eV -2557.590 0.979 -2556.611 -2567.599 1.044 -2566.555 10.009 -0.064 9.944 0.000 2567.599
A scaling factor of 0.9392 was used for the vibrational zero-point energy (VZPE).