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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

mPW1PW91/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 -243.8128776     -244.1956888     0.3828112     0.0000000 244.1956888
cm-1   2836.3     3844.4     -1008.1      
eV -6634.486 0.352 -6634.134 -6644.903 0.477 -6644.426 10.417 -0.125 10.292 0.000 6644.903
A scaling factor of 0.9583 was used for the vibrational zero-point energy (VZPE).