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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

QCISD/daug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.0265506     -94.3865641     0.3600135     0.0000000 94.3865641
cm-1   8021.4     8764.2     -742.8      
eV -2558.593 0.995 -2557.598 -2568.389 1.087 -2567.302 9.796 -0.092 9.704 0.000 2568.389
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).