Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBEultrafine/3-21G
5 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
2.19 | 2.20 | 2.21 | 2.22 | 2.23 | 2.24 | 2.25 | 2.26 | 2.27 | 2.28 | 2.29 | 2.30 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.215 | 0.036 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | GaCl3 | Gallium trichloride | 2.195 |
Highest value | GaCl | Gallium monochloride | 2.287 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
GaCl | Gallium monochloride | 2.287 | 1 | 2 |
GaCl+ | Gallium monochloride cation | 2.204 | 1 | 2 |
GaCl3 | Gallium trichloride | 2.195 | 1 | 2 |
2.195 | 1 | 3 | ||
2.195 | 1 | 4 |