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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

HF/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.2866989     -243.6376430     0.3509441     0.0000000 243.6376430
cm-1   2923.0     3873.3     -950.3      
eV -6620.168 0.362 -6619.805 -6629.717 0.480 -6629.237 9.550 -0.118 9.432 0.000 6629.717
A scaling factor of 0.9085 was used for the vibrational zero-point energy (VZPE).