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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

CCSD/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 -94.0913600     -94.4535780     0.3622180     0.0000000 94.4535780
cm-1   7616.9     8353.5     -736.5      
eV -2560.356 0.944 -2559.412 -2570.213 1.036 -2569.177 9.856 -0.091 9.765 0.000 2570.213
A scaling factor of 0.9431 was used for the vibrational zero-point energy (VZPE).