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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

CCSD(T)/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.3575670     -243.7399116     0.3823446     0.0000000 243.7399116
cm-1   2867.5     3861.2     -993.7      
eV -6622.096 0.356 -6621.741 -6632.500 0.479 -6632.022 10.404 -0.123 10.281 0.000 6632.500
A scaling factor of 0.9625 was used for the vibrational zero-point energy (VZPE).