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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 CH3OH+ (Methyl alcohol cation)
Species Name Level
CH3OH+ Methyl alcohol cation HF/6-31G*
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ch3ohq1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.7152 -0.0226 -0.0026 1
2 O -0.7538 0.1278 -0.0029 2
3 H 1.0958 0.9673 -0.1725 3
4 H 0.9444 -0.4063 0.9850 4
5 H 0.9540 -0.7355 -0.7783 5
6 H -1.2544 -0.7119 0.0039 6