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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

CCSD/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.0490100     -94.4043840     0.3553740     0.0000000 94.4043840
cm-1   7736.1     8489.1     -753.0      
eV -2559.204 0.959 -2558.245 -2568.874 1.053 -2567.821 9.670 -0.093 9.577 0.000 2568.874
A scaling factor of 0.9544 was used for the vibrational zero-point energy (VZPE).