Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYP/cc-pCVDZ
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.13 | 1.14 | 1.15 | 1.16 | 1.17 | 1.18 | 1.19 | 1.20 | 1.21 | 1.22 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.174 | 0.023 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | FNO | Nitrosyl fluoride | 1.140 |
Highest value | HNO | Nitrosyl hydride | 1.202 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NO | Nitric oxide | 1.153 | 1 | 2 |
HNO | Nitrosyl hydride | 1.202 | 2 | 3 |
N2O | Nitrous oxide | 1.187 | 2 | 3 |
SNO | Nitrogen oxide sulfide | 1.187 | 1 | 3 |
FNO | Nitrosyl fluoride | 1.140 | 2 | 3 |