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 | 100.4 | 14.6 |
HClO4 | perchloric acid | 114.6 | 107.6 | 7.0 |
HClO4 | perchloric acid | 101.5 | 103.0 | -1.5 |
HClO4 | perchloric acid | 104.2 | 120.5 | -16.3 |
OClO | Chlorine dioxide | 117.4 | 110.6 | 6.8 |
HF/6-31G for aOClO
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-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 | -16.3 |
Most positive difference | HClO4 | perchloric acid | 14.6 |