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

17 10 27 14 53
Choose the bonds for CH3BO (Borane, methyloxo-)
Species Name Level
CH3BO Borane, methyloxo- HF/6-31G*
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ch3bo.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.0000 -1.2954 1
2 B 0.0000 0.0000 0.2519 2
3 O 0.0000 0.0000 1.4421 3
4 H 0.0000 1.0157 -1.6749 4
5 H 0.8797 -0.5079 -1.6749 5
6 H -0.8797 -0.5079 -1.6749 6