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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 20 (August 2019) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Geometry > Bonds, angles > Core correlation - bond length

Bond Length differences between FROZEN core and FULL (all electrons correlated)

17 10 27 14 53
Choose the bonds for Al2Cl6 (Aluminum, di-μ-chlorotetrachlorodi-)
Species Name Level
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- HF/6-31G*
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al2cl6.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 Al 1.6300 0.0000 0.0000 1
2 Al -1.6300 0.0000 0.0000 2
3 Cl 0.0000 0.0000 1.6057 3
4 Cl 0.0000 0.0000 -1.6057 4
5 Cl 2.6437 1.8199 0.0000 5
6 Cl 2.6437 -1.8199 0.0000 6
7 Cl -2.6437 1.8199 0.0000 7
8 Cl -2.6437 -1.8199 0.0000 8