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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

PBEPBEultrafine/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 -94.1606171     -94.5223564     0.3617393     0.0000000 94.5223564
cm-1   7660.0     8468.3     -808.3      
eV -2562.241 0.950 -2561.291 -2572.084 1.050 -2571.034 9.843 -0.100 9.743 0.000 2572.084
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).