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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

QCISD/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.0964455     -94.4568553     0.3604098     0.0000000 94.4568553
cm-1   7710.1     8455.0     -744.9      
eV -2560.494 0.956 -2559.539 -2570.302 1.048 -2569.253 9.807 -0.092 9.715 0.000 2570.302
A scaling factor of 0.9555 was used for the vibrational zero-point energy (VZPE).