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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

PBE1PBE/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 -94.1662225     -94.5275516     0.3613291     0.0000000 94.5275516
cm-1   7963.3     8785.5     -822.2      
eV -2562.393 0.987 -2561.406 -2572.225 1.089 -2571.136 9.832 -0.102 9.730 0.000 2572.225
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).