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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

MP2/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.0661680     -94.4415868     0.3754188     0.0000000 94.4415868
cm-1   7855.8     8408.4     -552.6      
eV -2559.671 0.974 -2558.697 -2569.886 1.043 -2568.844 10.216 -0.069 10.147 0.000 2569.886
A scaling factor of 0.9515 was used for the vibrational zero-point energy (VZPE).