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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

wB97X-D/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.8047341     -244.1942109     0.3894768     0.0000000 244.1942109
cm-1   2829.3     3894.2     -1064.9      
eV -6634.264 0.351 -6633.913 -6644.862 0.483 -6644.380 10.598 -0.132 10.466 0.000 6644.862
A scaling factor of 0.955 was used for the vibrational zero-point energy (VZPE).