Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBE1PBE/Def2TZVPP
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.10 | 1.20 | 1.30 | 1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.649 | 0.164 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | B5H9 | pentaborane9 | 1.182 |
Highest value | B5H9 | pentaborane9 | 1.784 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HBBH | Diborane(2) | 1.510 | 1 | 2 |
B2H4 | Diborane(4) D2d | 1.627 | 1 | 2 |
B2H6+ | Diborane cation | 1.581 | 1 | 2 |
B5H9 | pentaborane9 | 1.182 | 1 | 2 |
1.689 | 1 | 3 | ||
1.689 | 1 | 4 | ||
1.784 | 3 | 4 | ||
1.689 | 1 | 5 | ||
1.784 | 4 | 5 | ||
1.689 | 1 | 6 | ||
1.784 | 3 | 6 | ||
1.784 | 5 | 6 |