Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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LSDA/aug-cc-pVTZ
12 | ||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.641 | 0.084 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | AlH2+ | aluminum dihydride cation | 1.565 |
Highest value | AlH3+ | aluminum trihydride cation | 1.888 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
AlH2- | aluminum dihydride anion | 1.700 | 1 | 2 |
1.700 | 1 | 3 | ||
AlH2+ | aluminum dihydride cation | 1.565 | 1 | 2 |
1.565 | 1 | 3 | ||
AlH3- | aluminum trihydride anion | 1.611 | 1 | 2 |
1.611 | 1 | 3 | ||
1.611 | 1 | 4 | ||
AlH3 | aluminum trihydride | 1.592 | 1 | 2 |
1.592 | 1 | 3 | ||
1.592 | 1 | 4 | ||
AlH3+ | aluminum trihydride cation | 1.888 | 1 | 2 |
1.581 | 1 | 3 | ||
1.581 | 1 | 4 | ||
Al2H6 | dialane | 1.737 | 1 | 3 |
1.737 | 1 | 4 | ||
1.583 | 1 | 5 | ||
1.583 | 1 | 6 | ||
1.737 | 2 | 3 | ||
1.737 | 2 | 4 | ||
1.583 | 2 | 7 | ||
1.583 | 2 | 8 |