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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) 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 55
Choose the bonds for H3CO3+ (carbonic acid, protonated)
Species Name Level
H3CO3+ carbonic acid, protonated HF/6-31G*
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h3co3q1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.0000 0.0000 1
2 O 0.0000 1.2628 0.0000 2
3 O -1.0936 -0.6314 0.0000 3
4 O 1.0936 -0.6314 0.0000 4
5 H -0.8713 1.6688 0.0000 5
6 H -1.0096 -1.5890 0.0000 6
7 H 1.8809 -0.0799 0.0000 7