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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

BLYP/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.7775868     -244.1525788     0.3749921     0.0000000 244.1525788
cm-1   2775.8     3781.5     -1005.8      
eV -6633.525 0.344 -6633.181 -6643.730 0.469 -6643.261 10.204 -0.125 10.079 0.000 6643.730
A scaling factor of 0.9924 was used for the vibrational zero-point energy (VZPE).