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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

QCISD/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.3454677     -243.7295446     0.3840769     0.0000000 243.7295446
cm-1   2906.7     3928.9     -1022.2      
eV -6621.767 0.360 -6621.407 -6632.218 0.487 -6631.731 10.451 -0.127 10.325 0.000 6632.218
A scaling factor of 0.9474 was used for the vibrational zero-point energy (VZPE).