Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP2/CEP-31G
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.96 | 1.97 | 1.97 | 1.98 | 1.98 | 1.99 | 1.99 | 2.00 | 2.00 | 2.01 | 2.01 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.978 | 0.016 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BBr3 | Boron tribromide | 1.968 |
Highest value | BBr | Boron monobromide | 2.006 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BBr | Boron monobromide | 2.006 | 1 | 2 |
BBr3 | Boron tribromide | 1.968 | 1 | 2 |
1.968 | 1 | 3 | ||
1.968 | 1 | 4 |