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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 CH3OH2+ (Methanol, protonated)
Species Name Level
CH3OH2+ Methanol, protonated HF/6-31G*
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ch3oh2q1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0332 0.7949 0.0000 1
2 O 0.0332 -0.7158 0.0000 2
3 H -0.9915 1.1218 0.0000 3
4 H 0.5701 1.0617 0.8920 4
5 H 0.5701 1.0617 -0.8920 5
6 H -0.3069 -1.1441 -0.7917 6
7 H -0.3069 -1.1441 0.7917 7