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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

M06-2X/daug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2298108     -94.5975155     0.3677047     0.0000000 94.5975155
cm-1   7999.2     8830.2     -831.0      
eV -2564.124 0.992 -2563.132 -2574.129 1.095 -2573.035 10.006 -0.103 9.903 0.000 2574.129
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).