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/TZVP
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.20 | 1.30 | 1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.615 | 0.254 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | F2+ | flourine diatomic cation | 1.280 |
Highest value | F2- | flourine diatomic anion | 1.989 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
F2- | flourine diatomic anion | 1.989 | 1 | 2 |
F2 | Fluorine diatomic | 1.384 | 1 | 2 |
F2+ | flourine diatomic cation | 1.280 | 1 | 2 |
F3- | trifluoride anion | 1.711 | 1 | 2 |
1.711 | 1 | 3 |