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-pVQZ
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
2.10 | 2.12 | 2.14 | 2.16 | 2.18 | 2.20 | 2.22 | 2.24 | 2.26 | 2.28 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.149 | 0.046 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | GaCl+ | Gallium monochloride cation | 2.119 |
Highest value | GaCl | Gallium monochloride | 2.240 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
GaCl | Gallium monochloride | 2.240 | 1 | 2 |
GaCl+ | Gallium monochloride cation | 2.119 | 1 | 2 |
GaCl3 | Gallium trichloride | 2.128 | 1 | 2 |
2.128 | 1 | 3 | ||
2.128 | 1 | 4 |