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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

MP2/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.3342784     -243.7085847     0.3743064     0.0000000 243.7085847
cm-1   2958.0     3924.8     -966.8      
eV -6621.462 0.367 -6621.096 -6631.648 0.487 -6631.161 10.185 -0.120 10.066 0.000 6631.648
A scaling factor of 0.9525 was used for the vibrational zero-point energy (VZPE).