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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 CCl3+ (Trichloromethyl cation)
Species Name Level
CCl3+ Trichloromethyl cation HF/6-31G*
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ccl3q1.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 Cl 0.0000 1.6438 0.0000 2
3 Cl 1.4235 -0.8219 0.0000 3
4 Cl -1.4235 -0.8219 0.0000 4