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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

CCD/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.3516571     -243.7322901     0.3806330     0.0000000 243.7322901
cm-1   2910.4     3890.7     -980.3      
eV -6621.935 0.361 -6621.575 -6632.293 0.482 -6631.811 10.358 -0.122 10.236 0.000 6632.293
A scaling factor of 0.9567 was used for the vibrational zero-point energy (VZPE).