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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B2PLYP/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 -94.1827322     -94.5468340     0.3641018     0.0000000 94.5468340
cm-1   7969.2     8767.9     -798.8      
eV -2562.842 0.988 -2561.854 -2572.750 1.087 -2571.663 9.908 -0.099 9.809 0.000 2572.750
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).