|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Calculated > Geometry > Calculated geometry > One type of bond
|
Compare Calculated Bonds for O-Mg
17 01 10 14 40
B2PLYP=FULLultrafine/6-31G(2df,p)
Histogram of Bond lengths (in Å) vs number of species
Values greater than 1.85 are in the 1.85 bin.
Values less than 1.84 are in the 1.84 bin.
|
5 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
4 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
3 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
2 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
1 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
0 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| |
1.84 |
1.84 |
1.84 |
1.85 |
1.85 |
1.85 |
1.85 |
1.85 |
1.85 |
1.85 |
1.85 |
1.85 |
bond lengths (Å) |
Summary: (Å)
Average bond length |
Standard deviation |
1.846 |
0.002 |
|
Species |
Name |
Bond Length (Å) |
Lowest value |
MgCO3 |
Magnesium Carbonate |
1.844 |
Highest value |
MgSO4 |
Magnesium Sulfate |
1.849 |
Calculated Bond lengths
Click on entry for all calculated results.