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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

MP2=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 -93.9945583     -94.3682946     0.3737363     0.0000000 94.3682946
cm-1   7992.6     8518.7     -526.1      
eV -2557.722 0.991 -2556.731 -2567.892 1.056 -2566.836 10.170 -0.065 10.105 0.000 2567.892
A scaling factor of 0.9692 was used for the vibrational zero-point energy (VZPE).