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 | 125.8 | -0.5 |
C2H5NO3 | Nitric acid, ethyl ester | 111.0 | 113.3 | -2.3 |
C2H5NO3 | Nitric acid, ethyl ester | 118.0 | 117.7 | 0.3 |
FNO2 | Nitryl fluoride | 136.0 | 134.4 | 1.6 |
NO2 | Nitrogen dioxide | 134.1 | 135.1 | -1.0 |
MP3=FULL/cc-pVTZ for aONO
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
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0 | ||||||||||||||||||||||||||||||||||||||||
-2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C2H5NO3 | Nitric acid, ethyl ester | -2.3 |
Most positive difference | FNO2 | Nitryl fluoride | 1.6 |