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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 AsH3+ (Arsine cation)
Species Name Level
AsH3+ Arsine cation HF/6-31G*
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ash3q1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 As 0.0000 0.0000 0.0368 1
2 H 0.0000 1.4266 -0.4048 2
3 H 1.2355 -0.7133 -0.4048 3
4 H -1.2355 -0.7133 -0.4048 4