Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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mPW1PW91/3-21G*
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1.22 | 1.24 | 1.26 | 1.28 | 1.30 | 1.32 | 1.34 | 1.36 | 1.38 | 1.40 | 1.42 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.291 | 0.054 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BO+ | boron monoxide cation | 1.225 |
Highest value | H3BO3 | Boric acid | 1.384 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BO- | boron monoxide anion | 1.269 | 1 | 2 |
BO | boron monoxide | 1.235 | 1 | 2 |
BO+ | boron monoxide cation | 1.225 | 1 | 2 |
HBO | Boron hydride oxide | 1.228 | 1 | 3 |
BO2- | Boron dioxide anion | 1.278 | 1 | 2 |
1.278 | 1 | 3 | ||
BO2 | Boron dioxide | 1.284 | 1 | 2 |
1.284 | 1 | 3 | ||
BO2+ | Boron dioxide cation | 1.312 | 1 | 2 |
1.312 | 1 | 3 | ||
CH3BO | Borane, methyloxo- | 1.232 | 2 | 3 |
CH2BOH | hydroxy(methylene)borane | 1.341 | 2 | 3 |
H3BO3 | Boric acid | 1.384 | 1 | 2 |
1.384 | 1 | 3 | ||
1.384 | 1 | 4 | ||
B2O3 | diboron trioxide | 1.228 | 2 | 4 |
1.228 | 3 | 5 | ||
1.321 | 1 | 2 | ||
1.321 | 1 | 3 |