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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B97D3/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.6961319     -94.0402612     0.3441293     0.0000000 94.0402612
cm-1   7777.8     8478.2     -700.4      
eV -2549.601 0.964 -2548.637 -2558.966 1.051 -2557.914 9.364 -0.087 9.277 0.000 2558.966
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).