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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

CISD/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 -94.0657249     -94.4221954     0.3564704     0.0000000 94.4221954
cm-1   7653.8     8341.0     -687.3      
eV -2559.659 0.949 -2558.710 -2569.359 1.034 -2568.324 9.700 -0.085 9.615 0.000 2569.359
A scaling factor of 0.9218 was used for the vibrational zero-point energy (VZPE).