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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

HF/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -240.4501410     -240.7284225     0.2782814     0.0000000 240.7284225
cm-1   3295.4     4563.7     -1268.3      
eV -6542.981 0.409 -6542.573 -6550.554 0.566 -6549.988 7.572 -0.157 7.415 0.000 6550.554
A scaling factor of 0.8165 was used for the vibrational zero-point energy (VZPE).