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/STO-3G
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.86 | 1.88 | 1.90 | 1.92 | 1.94 | 1.96 | 1.98 | 2.00 | 2.02 | 2.04 | 2.06 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.962 | 0.048 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NBr | nitrogen monobromide | 1.874 |
Highest value | BrNO | Nitrosyl bromide | 2.021 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NBr | nitrogen monobromide | 1.874 | 1 | 2 |
BrNO | Nitrosyl bromide | 2.021 | 1 | 2 |
NBr3 | Nitrogen Tribromide | 1.971 | 1 | 2 |
1.971 | 1 | 3 | ||
1.971 | 1 | 4 |