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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 Ga2H6 (digallane)
Species Name Level
Ga2H6 digallane HF/6-31G*
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ga2h6.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 Ga 1.3090 0.0000 0.0000 1
2 Ga -1.3090 0.0000 0.0000 2
3 H 0.0000 0.0000 1.1868 3
4 H 0.0000 0.0000 -1.1868 4
5 H 1.9720 1.4079 0.0000 5
6 H 1.9720 -1.4079 0.0000 6
7 H -1.9720 1.4079 0.0000 7
8 H -1.9720 -1.4079 0.0000 8