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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B97D3/daug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2504481     -94.6111190     0.3606709     0.0000000 94.6111190
cm-1   7748.2     8533.0     -784.8      
eV -2564.685 0.961 -2563.724 -2574.499 1.058 -2573.442 9.814 -0.097 9.717 0.000 2574.499
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).