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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

MP2=FULL/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.1034833     -94.4805913     0.3771080     0.0000000 94.4805913
cm-1   7830.9     8408.9     -578.0      
eV -2560.686 0.971 -2559.715 -2570.948 1.043 -2569.905 10.262 -0.072 10.190 0.000 2570.948
A scaling factor of 0.9514 was used for the vibrational zero-point energy (VZPE).