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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 | 114.9 | 0.1 |
HClO4 | perchloric acid | 114.6 | 113.9 | 0.7 |
HClO4 | perchloric acid | 101.5 | 100.4 | 1.1 |
HClO4 | perchloric acid | 104.2 | 105.3 | -1.1 |
ClFO3 | Perchloryl fluoride | 115.3 | 115.7 | -0.4 |
OClO | Chlorine dioxide | 117.4 | 116.8 | 0.6 |
HSEh1PBE/cc-pVTZ for aOClO
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-1.2 | -1 | -0.8 | -0.6 | -0.4 | -0.2 | 2.22044604925031E-16 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | 1.2 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HClO4 | perchloric acid | -1.1 |
Most positive difference | HClO4 | perchloric acid | 1.1 |