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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

QCISD(T)/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.3180765     -243.6893290     0.3712525     0.0000000 243.6893290
cm-1   2799.2     3870.7     -1071.5      
eV -6621.022 0.347 -6620.675 -6631.124 0.480 -6630.644 10.102 -0.133 9.969 0.000 6631.124
A scaling factor of 0.9593 was used for the vibrational zero-point energy (VZPE).