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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

PBEPBEultrafine/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 -94.1848555     -94.5458642     0.3610088     0.0000000 94.5458642
cm-1   7650.1     8468.0     -817.9      
eV -2562.900 0.948 -2561.952 -2572.724 1.050 -2571.674 9.824 -0.101 9.722 0.000 2572.724
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).