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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B97D3/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 -94.2259940     -94.5875999     0.3616058     0.0000000 94.5875999
cm-1   7752.8     8524.6     -771.8      
eV -2564.020 0.961 -2563.058 -2573.859 1.057 -2572.803 9.840 -0.096 9.744 0.000 2573.859
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).