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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

QCISD/daug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.1011743     -94.4645436     0.3633693     0.0000000 94.4645436
cm-1   8050.0     8822.7     -772.7      
eV -2560.623 0.998 -2559.625 -2570.511 1.094 -2569.417 9.888 -0.096 9.792 0.000 2570.511
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).