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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

QCISD/6-311+G(3df,2p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.0926018     -94.4543865     0.3617848     0.0000000 94.4543865
cm-1   7691.1     8435.5     -744.5      
eV -2560.390 0.954 -2559.436 -2570.235 1.046 -2569.189 9.845 -0.092 9.752 0.000 2570.235
A scaling factor of 0.9537 was used for the vibrational zero-point energy (VZPE).