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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 Al2H6 (dialane)
Species Name Level
Al2H6 dialane HF/6-31G*
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al2h6.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 Al 1.3193 0.0000 0.0000 1
2 Al -1.3193 0.0000 0.0000 2
3 H 0.0000 0.0000 1.1462 3
4 H 0.0000 0.0000 -1.1462 4
5 H 2.0132 1.4138 0.0000 5
6 H 2.0132 -1.4138 0.0000 6
7 H -2.0132 1.4138 0.0000 7
8 H -2.0132 -1.4138 0.0000 8