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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B3LYP/6-311+G(3df,2p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.3044653     -94.6693148     0.3648495     0.0000000 94.6693148
cm-1   7630.6     8442.5     -811.9      
eV -2566.155 0.946 -2565.209 -2576.083 1.047 -2575.036 9.928 -0.101 9.827 0.000 2576.083
A scaling factor of 0.967 was used for the vibrational zero-point energy (VZPE).