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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

QCISD(T)/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.0603447     -94.4179052     0.3575606     0.0000000 94.4179052
cm-1   7718.4     8462.0     -743.6      
eV -2559.512 0.957 -2558.555 -2569.242 1.049 -2568.193 9.730 -0.092 9.638 0.000 2569.242
A scaling factor of 0.9632 was used for the vibrational zero-point energy (VZPE).