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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

CISD/daug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.0025308     -94.3578399     0.3553090     0.0000000 94.3578399
cm-1   8258.2     8968.7     -710.5      
eV -2557.939 1.024 -2556.915 -2567.607 1.112 -2566.495 9.668 -0.088 9.580 0.000 2567.607
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).