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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B3LYPultrafine/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 -94.2807356     -94.6461288     0.3653933     0.0000000 94.6461288
cm-1   7887.4     8721.5     -834.1      
eV -2565.509 0.978 -2564.531 -2575.452 1.081 -2574.371 9.943 -0.103 9.839 0.000 2575.452
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).