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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

QCISD/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.3524957     -243.7328788     0.3803831     0.0000000 243.7328788
cm-1   2895.4     3886.4     -991.0      
eV -6621.958 0.359 -6621.599 -6632.309 0.482 -6631.827 10.351 -0.123 10.228 0.000 6632.309
A scaling factor of 0.9594 was used for the vibrational zero-point energy (VZPE).