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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

CCSD=FULL/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.0843701     -94.4397369     0.3553668     0.0000000 94.4397369
cm-1   7682.2     8431.1     -748.9      
eV -2560.166 0.952 -2559.213 -2569.836 1.045 -2568.791 9.670 -0.093 9.577 0.000 2569.836
A scaling factor of 0.9475 was used for the vibrational zero-point energy (VZPE).