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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

CID/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.3359591     -243.7052640     0.3693049     0.0000000 243.7052640
cm-1   2810.3     3797.9     -987.6      
eV -6621.508 0.348 -6621.160 -6631.557 0.471 -6631.087 10.049 -0.122 9.927 0.000 6631.557
A scaling factor of 0.9291 was used for the vibrational zero-point energy (VZPE).