Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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BLYP/6-31G(2df,p)
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 | 2.00 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.646 | 0.079 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | AlH2+ | aluminum dihydride cation | 1.562 |
Highest value | AlH3+ | aluminum trihydride cation | 1.914 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
AlH | aluminum monohydride | 1.676 | 1 | 2 |
AlH2- | aluminum dihydride anion | 1.706 | 1 | 2 |
1.706 | 1 | 3 | ||
AlH2 | aluminum dihydride | 1.611 | 1 | 2 |
1.611 | 1 | 3 | ||
AlH2+ | aluminum dihydride cation | 1.562 | 1 | 2 |
1.562 | 1 | 3 | ||
AlH3- | aluminum trihydride anion | 1.641 | 1 | 2 |
1.641 | 1 | 3 | ||
1.641 | 1 | 4 | ||
AlH3 | aluminum trihydride | 1.590 | 1 | 2 |
1.590 | 1 | 3 | ||
1.590 | 1 | 4 | ||
AlH3+ | aluminum trihydride cation | 1.914 | 1 | 2 |
1.577 | 1 | 3 | ||
1.577 | 1 | 4 | ||
AlH4- | Aluminum tetrahydride anion | 1.646 | 1 | 2 |
1.646 | 1 | 3 | ||
1.646 | 1 | 4 | ||
1.646 | 1 | 5 | ||
Al2H6 | dialane | 1.746 | 1 | 3 |
1.746 | 1 | 4 | ||
1.580 | 1 | 5 | ||
1.580 | 1 | 6 | ||
1.746 | 2 | 3 | ||
1.746 | 2 | 4 | ||
1.580 | 2 | 7 | ||
1.580 | 2 | 8 |