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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

MP2/LANL2DZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.8435560     -94.1924658     0.3489098     0.0000000 94.1924658
cm-1   8082.6     8389.7     -307.1      
eV -2553.613 1.002 -2552.611 -2563.107 1.040 -2562.067 9.494 -0.038 9.456 0.000 2563.107
A scaling factor of 0.9631 was used for the vibrational zero-point energy (VZPE).