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 | 126.8 | -1.5 |
CH3ONO | Methyl nitrite | 114.8 | 112.7 | 2.1 |
C2H5NO3 | Nitric acid, ethyl ester | 111.0 | 113.3 | -2.3 |
C2H5NO3 | Nitric acid, ethyl ester | 118.0 | 116.2 | 1.8 |
HNO3 | Nitric acid | 115.1 | 114.6 | 0.5 |
HNO3 | Nitric acid | 130.3 | 131.3 | -1.0 |
HNO3 | Nitric acid | 113.9 | 114.1 | -0.3 |
FNO2 | Nitryl fluoride | 136.0 | 134.6 | 1.4 |
NO2 | Nitrogen dioxide | 134.1 | 134.2 | -0.1 |
N2O4 | Dinitrogen tetroxide | 135.4 | 135.9 | -0.5 |
N2O3 | Dinitrogen trioxide | 129.8 | 132.7 | -2.9 |
mPW1PW91/3-21G* for aONO
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-3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | N2O3 | Dinitrogen trioxide | -2.9 |
Most positive difference | CH3ONO | Methyl nitrite | 2.1 |