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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

MP4/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.0459350     -94.4090594     0.3631244     0.0000000 94.4090594
cm-1   7914.5     8488.2     -573.7      
eV -2559.120 0.981 -2558.139 -2569.001 1.052 -2567.949 9.881 -0.071 9.810 0.000 2569.001
A scaling factor of 0.9697 was used for the vibrational zero-point energy (VZPE).