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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

CCSD=FULL/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.1355506     -94.4974665     0.3619160     0.0000000 94.4974665
cm-1   8089.3     8873.2     -784.0      
eV -2561.559 1.003 -2560.556 -2571.407 1.100 -2570.307 9.848 -0.097 9.751 0.000 2571.407
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).