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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

CCSD(T)=FULL/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 -243.3644551     -243.7476639     0.3832088     0.0000000 243.7476639
cm-1   2913.7     3924.3     -1010.6      
eV -6622.284 0.361 -6621.922 -6632.711 0.487 -6632.225 10.428 -0.125 10.302 0.000 6632.711
A scaling factor of 0.9712 was used for the vibrational zero-point energy (VZPE).