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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

MP4=FULL/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 -94.0319857     -94.4019670     0.3699813     0.0000000 94.4019670
cm-1   7969.0     8471.2     -502.3      
eV -2558.740 0.988 -2557.752 -2568.808 1.050 -2567.758 10.068 -0.062 10.005 0.000 2568.808
A scaling factor of 0.9752 was used for the vibrational zero-point energy (VZPE).