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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

wB97X-D/SDD

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2222796     -94.5728073     0.3505277     0.0000000 94.5728073
cm-1   8158.6     8881.0     -722.4      
eV -2563.919 1.012 -2562.907 -2573.457 1.101 -2572.356 9.538 -0.090 9.449 0.000 2573.457
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).