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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B3PW91/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2647219     -94.6265143     0.3617925     0.0000000 94.6265143
cm-1   7652.5     8457.9     -805.5      
eV -2565.074 0.949 -2564.125 -2574.918 1.049 -2573.870 9.845 -0.100 9.745 0.000 2574.918
A scaling factor of 0.9643 was used for the vibrational zero-point energy (VZPE).