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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

B2PLYP/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.6998076     -244.0818008     0.3819931     0.0000000 244.0818008
cm-1   3180.3     3938.3     -757.9      
eV -6631.409 0.394 -6631.015 -6641.804 0.488 -6641.315 10.395 -0.094 10.301 0.000 6641.804
A scaling factor of 0.9594 was used for the vibrational zero-point energy (VZPE).