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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
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Bond Length differences between FROZEN core and FULL (all electrons correlated)

17 10 27 14 53
Choose the bonds for CH3O+ (Methoxy cation)
Species Name Level
CH3O+ Methoxy cation HF/6-31G*
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ch3oq1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.0000 -0.6151 1
2 O 0.0000 0.0000 0.8004 2
3 H 0.0000 1.0483 -0.9041 3
4 H 0.9078 -0.5241 -0.9041 4
5 H -0.9078 -0.5241 -0.9041 5