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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

MP3=FULL/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.1166114     -94.4830652     0.3664538     0.0000000 94.4830652
cm-1   7773.0     8389.6     -616.6      
eV -2561.043 0.964 -2560.080 -2571.015 1.040 -2569.975 9.972 -0.076 9.895 0.000 2571.015
A scaling factor of 0.9326 was used for the vibrational zero-point energy (VZPE).