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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

MP2/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.3163514     -243.6903429     0.3739914     0.0000000 243.6903429
cm-1   2918.3     3942.2     -1023.9      
eV -6620.975 0.362 -6620.613 -6631.151 0.489 -6630.663 10.177 -0.127 10.050 0.000 6631.151
A scaling factor of 0.9365 was used for the vibrational zero-point energy (VZPE).