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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

B3LYPultrafine/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.8502332     -244.2336118     0.3833786     0.0000000 244.2336118
cm-1   3163.5     3913.0     -749.5      
eV -6635.502 0.392 -6635.110 -6645.935 0.485 -6645.449 10.432 -0.093 10.339 0.000 6645.935
A scaling factor of 0.9675 was used for the vibrational zero-point energy (VZPE).