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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B3LYPultrafine/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2750697     -94.6331767     0.3581070     0.0000000 94.6331767
cm-1   7624.2     8422.8     -798.6      
eV -2565.355 0.945 -2564.410 -2575.100 1.044 -2574.055 9.745 -0.099 9.646 0.000 2575.100
A scaling factor of 0.97 was used for the vibrational zero-point energy (VZPE).