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 | 104.6 | 10.4 |
HClO4 | perchloric acid | 114.6 | 113.5 | 1.1 |
HClO4 | perchloric acid | 101.5 | 100.2 | 1.3 |
HClO4 | perchloric acid | 104.2 | 115.7 | -11.5 |
OClO | Chlorine dioxide | 117.4 | 114.3 | 3.1 |
PBE1PBE/6-31G for aOClO
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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 | -11.5 |
Most positive difference | HClO4 | perchloric acid | 10.4 |