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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

MP2/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.3535164     -243.7356619     0.3821455     0.0000000 243.7356619
cm-1   2981.7     3960.6     -978.8      
eV -6621.986 0.370 -6621.616 -6632.385 0.491 -6631.894 10.399 -0.121 10.277 0.000 6632.385
A scaling factor of 0.9515 was used for the vibrational zero-point energy (VZPE).