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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

PBEPBE/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.1847119     -94.5457365     0.3610246     0.0000000 94.5457365
cm-1   7599.9     8412.5     -812.5      
eV -2562.896 0.942 -2561.954 -2572.720 1.043 -2571.677 9.824 -0.101 9.723 0.000 2572.720
A scaling factor of 0.9935 was used for the vibrational zero-point energy (VZPE).