Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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ROMP2/daug-cc-pVTZ
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.10 | 1.12 | 1.14 | 1.16 | 1.18 | 1.20 | 1.22 | 1.24 | 1.26 | 1.28 | 1.30 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.180 | 0.058 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | N2- | nitrogen diatomic anion | 1.115 |
Highest value | HN3+ | Hydrazoic acid cation | 1.273 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
N2- | nitrogen diatomic anion | 1.115 | 1 | 2 |
CNN | Diazocarbene | 1.163 | 2 | 3 |
HN3 | hydrogen azide | 1.243 | 1 | 2 |
1.146 | 2 | 3 | ||
HN3+ | Hydrazoic acid cation | 1.273 | 1 | 2 |
1.139 | 2 | 3 |