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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

mPW1PW91/6-311+G(3df,2p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2755884     -94.6371989     0.3616105     0.0000000 94.6371989
cm-1   7988.5     8808.9     -820.4      
eV -2565.369 0.990 -2564.379 -2575.209 1.092 -2574.117 9.840 -0.102 9.738 0.000 2575.209
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).