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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

MP2/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.8404564     -94.1848706     0.3444142     0.0000000 94.1848706
cm-1   8084.7     8432.6     -347.9      
eV -2553.529 1.002 -2552.526 -2562.901 1.046 -2561.855 9.372 -0.043 9.329 0.000 2562.901
A scaling factor of 0.9568 was used for the vibrational zero-point energy (VZPE).