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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

MP2/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.3600333     -93.6963589     0.3363257     0.0000000 93.6963589
cm-1   7956.9     8378.5     -421.5      
eV -2540.456 0.987 -2539.469 -2549.608 1.039 -2548.569 9.152 -0.052 9.100 0.000 2549.608
A scaling factor of 0.9545 was used for the vibrational zero-point energy (VZPE).