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/LANL2DZ
6 | |||||||||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.18 | 1.20 | 1.22 | 1.24 | 1.26 | 1.28 | 1.30 | 1.32 | 1.34 | 1.36 | 1.38 | 1.40 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.269 | 0.060 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BO+ | boron monoxide cation | 1.193 |
Highest value | H3BO3 | Boric acid | 1.367 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BO- | boron monoxide anion | 1.260 | 1 | 2 |
BO | boron monoxide | 1.219 | 1 | 2 |
BO+ | boron monoxide cation | 1.193 | 1 | 2 |
HBO | Boron hydride oxide | 1.210 | 1 | 3 |
BO2- | Boron dioxide anion | 1.264 | 1 | 2 |
1.264 | 1 | 3 | ||
BO2 | Boron dioxide | 1.223 | 1 | 2 |
1.335 | 1 | 3 | ||
BO2+ | Boron dioxide cation | 1.299 | 1 | 2 |
1.299 | 1 | 3 | ||
CH3BO | Borane, methyloxo- | 1.212 | 2 | 3 |
CH2BOH | hydroxy(methylene)borane | 1.326 | 2 | 3 |
B2O2 | Diboron dioxide | 1.204 | 1 | 3 |
1.204 | 2 | 4 | ||
H3BO3 | Boric acid | 1.367 | 1 | 2 |
1.367 | 1 | 3 | ||
1.367 | 1 | 4 | ||
B2O3 | diboron trioxide | 1.209 | 2 | 4 |
1.209 | 3 | 5 | ||
1.310 | 1 | 2 | ||
1.310 | 1 | 3 |