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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 B4H10 (Tetraborane(10))
Species Name Level
B4H10 Tetraborane(10) HF/6-31G*
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b4h10.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 B -0.8705 0.0000 -0.4724 1
2 B 0.8705 0.0000 -0.4724 2
3 B 0.0000 1.4325 0.4069 3
4 B 0.0000 -1.4325 0.4069 4
5 H -1.3808 0.0000 -1.5378 5
6 H 1.3808 0.0000 -1.5378 6
7 H -1.3173 0.9221 0.2390 7
8 H -1.3173 -0.9221 0.2390 8
9 H 1.3173 -0.9221 0.2390 9
10 H 1.3173 0.9221 0.2390 10
11 H 0.0000 1.4535 1.5943 11
12 H 0.0000 2.4454 -0.2068 12
13 H 0.0000 -1.4535 1.5943 13
14 H 0.0000 -2.4454 -0.2068 14