Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
HClO4 | perchloric acid | 115.0 | 103.8 | 11.2 |
HClO4 | perchloric acid | 114.6 | 113.8 | 0.8 |
HClO4 | perchloric acid | 101.5 | 101.2 | 0.3 |
HClO4 | perchloric acid | 104.2 | 115.9 | -11.7 |
OClO | Chlorine dioxide | 117.4 | 112.4 | 5.0 |
CCD/3-21G for aOClO
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8 | ||||||||||||||||||||||||||||||||||||||||
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2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-12 | -10 | -8 | -6 | -4 | -2 | 0 | 2 | 4 | 6 | 8 | 10 | 12 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HClO4 | perchloric acid | -11.7 |
Most positive difference | HClO4 | perchloric acid | 11.2 |