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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

PBE1PBE/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.1280829     -94.4749205     0.3468376     0.0000000 94.4749205
cm-1   7807.6     8473.3     -665.7      
eV -2561.355 0.968 -2560.387 -2570.793 1.051 -2569.743 9.438 -0.083 9.355 0.000 2570.793
A scaling factor of 0.9559 was used for the vibrational zero-point energy (VZPE).