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 |
---|---|---|---|---|
CH3NO2 | Methane, nitro- | 125.3 | 126.2 | -0.9 |
CH3ONO | Methyl nitrite | 114.8 | 114.3 | 0.5 |
HNO3 | Nitric acid | 115.1 | 115.5 | -0.4 |
HNO3 | Nitric acid | 130.3 | 130.6 | -0.3 |
HNO3 | Nitric acid | 113.9 | 113.9 | -0.0 |
NO2 | Nitrogen dioxide | 134.1 | 134.0 | 0.1 |
N2O4 | Dinitrogen tetroxide | 135.4 | 135.1 | 0.3 |
B2PLYP=FULLultrafine/cc-pVDZ for aONO
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-1 | -0.8 | -0.6 | -0.4 | -0.2 | 0 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | 1.2 | 1.4 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3NO2 | Methane, nitro- | -0.9 |
Most positive difference | CH3ONO | Methyl nitrite | 0.5 |