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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

PBEPBE/6-311+G(3df,2p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.1820469     -94.5430215     0.3609746     0.0000000 94.5430215
cm-1   7601.1     8406.4     -805.3      
eV -2562.824 0.942 -2561.881 -2572.646 1.042 -2571.604 9.823 -0.100 9.723 0.000 2572.646
A scaling factor of 0.9918 was used for the vibrational zero-point energy (VZPE).