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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

PBEPBEultrafine/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.1871760     -94.5471304     0.3599544     0.0000000 94.5471304
cm-1   7667.1     8483.1     -815.9      
eV -2562.963 0.951 -2562.013 -2572.758 1.052 -2571.706 9.795 -0.101 9.694 0.000 2572.758
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).