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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

MP4/6-311+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 -94.0989109     -94.4712353     0.3723245     0.0000000 94.4712353
cm-1   7691.5     8239.6     -548.2      
eV -2560.562 0.954 -2559.608 -2570.693 1.022 -2569.671 10.131 -0.068 10.064 0.000 2570.693
A scaling factor of 0.9438 was used for the vibrational zero-point energy (VZPE).