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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

CCSD(T)/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.3532604     -243.7339661     0.3807056     0.0000000 243.7339661
cm-1   2944.5     3953.8     -1009.2      
eV -6621.979 0.365 -6621.614 -6632.339 0.490 -6631.848 10.360 -0.125 10.234 0.000 6632.339
A scaling factor of 0.9788 was used for the vibrational zero-point energy (VZPE).