Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD(TQ)/6-31+G**
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.71 | 1.71 | 1.72 | 1.72 | 1.73 | 1.73 | 1.74 | 1.74 | 1.75 | 1.75 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.724 | 0.016 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | MgH2 | magnesium dihydride | 1.713 |
Highest value | MgH | magnesium monohydride | 1.747 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
MgH | magnesium monohydride | 1.747 | 1 | 2 |
MgH2 | magnesium dihydride | 1.713 | 1 | 2 |
1.713 | 1 | 3 |