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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

MP4/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.0268154     -94.3968719     0.3700565     0.0000000 94.3968719
cm-1   7976.1     8474.0     -497.9      
eV -2558.600 0.989 -2557.611 -2568.670 1.051 -2567.619 10.070 -0.062 10.008 0.000 2568.670
A scaling factor of 0.9769 was used for the vibrational zero-point energy (VZPE).