Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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HF/aug-cc-pCVTZ
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | 2.20 | 2.30 | 2.40 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.748 | 0.289 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HBHHBH | Diborane(4) C2V | 1.455 |
Highest value | B2+ | Boron diatomic cation | 2.228 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
B2 | Boron diatomic | 1.636 | 1 | 2 |
B2+ | Boron diatomic cation | 2.228 | 1 | 2 |
HBHHBH | Diborane(4) C2V | 1.455 | 1 | 2 |
B2H4 | Diborane(4) D2d | 1.672 | 1 | 2 |