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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B2PLYP/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 -94.2245034     -94.5893572     0.3648539     0.0000000 94.5893572
cm-1   7965.3     8781.3     -816.0      
eV -2563.979 0.988 -2562.992 -2573.907 1.089 -2572.819 9.928 -0.101 9.827 0.000 2573.907
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).