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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

MP3=FULL/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.8575089     -94.1959721     0.3384632     0.0000000 94.1959721
cm-1   8424.1     8868.2     -444.1      
eV -2553.993 1.044 -2552.948 -2563.203 1.100 -2562.103 9.210 -0.055 9.155 0.000 2563.203
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).