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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

CCSD(T)/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.0217878     -94.3734019     0.3516141     0.0000000 94.3734019
cm-1   7744.6     8424.1     -679.5      
eV -2558.463 0.960 -2557.503 -2568.031 1.044 -2566.986 9.568 -0.084 9.484 0.000 2568.031
A scaling factor of 0.9485 was used for the vibrational zero-point energy (VZPE).