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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 H2COO+ (dioxymethyl cation)
Species Name Level
H2COO+ dioxymethyl cation HF/6-31G*
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h2cooq1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 O 0.0000 0.4686 0.0000 1
2 C 1.0531 -0.1696 0.0000 2
3 H 1.0551 -1.2487 0.0000 3
4 H 1.9459 0.4329 0.0000 4
5 O -1.1650 -0.2395 0.0000 5