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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

MP2=FULL/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.0467653     -94.4131741     0.3664089     0.0000000 94.4131741
cm-1   7844.1     8413.2     -569.1      
eV -2559.143 0.973 -2558.170 -2569.113 1.043 -2568.070 9.970 -0.071 9.900 0.000 2569.113
A scaling factor of 0.9486 was used for the vibrational zero-point energy (VZPE).