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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

MP4=FULL/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.1335552     -94.5037213     0.3701661     0.0000000 94.5037213
cm-1   7881.1     8472.6     -591.5      
eV -2561.504 0.977 -2560.527 -2571.577 1.050 -2570.527 10.073 -0.073 9.999 0.000 2571.577
A scaling factor of 0.9629 was used for the vibrational zero-point energy (VZPE).