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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

HF/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.2669491     -243.6189889     0.3520399     0.0000000 243.6189889
cm-1   2799.6     3842.4     -1042.8      
eV -6619.630 0.347 -6619.283 -6629.210 0.476 -6628.733 9.579 -0.129 9.450 0.000 6629.210
A scaling factor of 0.9026 was used for the vibrational zero-point energy (VZPE).