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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

wB97X-D/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.7866144     -244.1734525     0.3868380     0.0000000 244.1734525
cm-1   3094.4     3891.1     -796.7      
eV -6633.771 0.384 -6633.387 -6644.298 0.482 -6643.815 10.526 -0.099 10.428 0.000 6644.298
A scaling factor of 0.9485 was used for the vibrational zero-point energy (VZPE).