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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules |
Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
HClO4 | perchloric acid | 115.0 | 98.8 | 16.2 |
HClO4 | perchloric acid | 114.6 | 104.4 | 10.2 |
HClO4 | perchloric acid | 101.5 | 102.6 | -1.1 |
HClO4 | perchloric acid | 104.2 | 123.1 | -18.9 |
ClFO3 | Perchloryl fluoride | 115.3 | 115.2 | 0.1 |
OClO | Chlorine dioxide | 117.4 | 108.8 | 8.6 |
HF/LANL2DZ for aOClO
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0 | ![]() |
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-20 | -15 | -10 | -5 | 0 | 5 | 10 | 15 | 20 | 25 | 30 | 35 | 40 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HClO4 | perchloric acid | -18.9 |
Most positive difference | HClO4 | perchloric acid | 16.2 |