Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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ROHF/cc-pVQZ
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.20 | 1.40 | 1.60 | 1.80 | 2.00 | 2.20 | 2.40 | 2.60 | 2.80 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.425 | 0.385 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NF3+ | Nitrogen trifluoride cation | 1.244 |
Highest value | NF3- | Nitrogen trifluoride anion | 2.509 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NF3- | Nitrogen trifluoride anion | 1.314 | 1 | 2 |
1.314 | 1 | 3 | ||
2.509 | 1 | 4 | ||
NF3 | Nitrogen trifluoride | 1.318 | 1 | 2 |
1.318 | 1 | 3 | ||
1.318 | 1 | 4 | ||
NF3+ | Nitrogen trifluoride cation | 1.244 | 1 | 2 |
1.244 | 1 | 3 | ||
1.244 | 1 | 4 |