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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   7930.3     8350.4     -420.1      
eV -2540.456 0.983 -2539.472 -2549.608 1.035 -2548.572 9.152 -0.052 9.100 0.000 2549.608
A scaling factor of 0.9513 was used for the vibrational zero-point energy (VZPE).