Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP2/aug-cc-pVTZ
5 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.69 | 1.70 | 1.71 | 1.72 | 1.73 | 1.74 | 1.75 | 1.76 | 1.77 | 1.78 | 1.79 | 1.80 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.730 | 0.029 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | GaF+ | Gallium monofluoride cation | 1.692 |
Highest value | GaF | Gallium monofluoride | 1.783 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
GaF | Gallium monofluoride | 1.783 | 1 | 2 |
GaF+ | Gallium monofluoride cation | 1.692 | 1 | 2 |
GaF3 | Gallium trifluoride | 1.725 | 1 | 2 |
1.725 | 1 | 3 | ||
1.725 | 1 | 4 |