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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

MP2/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 -243.3380141     -243.7133604     0.3753463     0.0000000 243.7133604
cm-1   2954.6     3933.2     -978.6      
eV -6621.564 0.366 -6621.198 -6631.778 0.488 -6631.290 10.214 -0.121 10.092 0.000 6631.778
A scaling factor of 0.959 was used for the vibrational zero-point energy (VZPE).