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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

CISD/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.8583134     -94.1872608     0.3289474     0.0000000 94.1872608
cm-1   7809.4     8354.5     -545.1      
eV -2554.015 0.968 -2553.046 -2562.966 1.036 -2561.930 8.951 -0.068 8.884 0.000 2562.966
A scaling factor of 0.9378 was used for the vibrational zero-point energy (VZPE).