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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

CCSD(T)/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 -94.1049899     -94.4703643     0.3653744     0.0000000 94.4703643
cm-1   7885.2     8633.1     -748.0      
eV -2560.727 0.978 -2559.749 -2570.669 1.070 -2569.599 9.942 -0.093 9.850 0.000 2570.669
A scaling factor of 0.9869 was used for the vibrational zero-point energy (VZPE).