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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

PBE1PBE/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.1602963     -94.5204964     0.3602000     0.0000000 94.5204964
cm-1   7681.3     8445.7     -764.4      
eV -2562.232 0.952 -2561.280 -2572.034 1.047 -2570.986 9.802 -0.095 9.707 0.000 2572.034
A scaling factor of 0.9553 was used for the vibrational zero-point energy (VZPE).