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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

MP2/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.3274647     -243.7059626     0.3784980     0.0000000 243.7059626
cm-1   2974.5     3968.3     -993.8      
eV -6621.277 0.369 -6620.908 -6631.576 0.492 -6631.084 10.299 -0.123 10.176 0.000 6631.576
A scaling factor of 0.9445 was used for the vibrational zero-point energy (VZPE).