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 |
---|---|---|---|---|
CH3CH(CH3)ONO | Isopropyl nitrite | 113.2 | 110.2 | 3.0 |
CH3NO3 | Methyl nitrate | 112.7 | 112.4 | 0.4 |
CH3ONO | Methyl nitrite | 114.7 | 114.0 | 0.7 |
C2H5NO3 | Nitric acid, ethyl ester | 111.0 | 113.2 | -2.2 |
BLYP/cc-pVTZ for aCON
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
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 | -2.2 |
Most positive difference | CH3CH(CH3)ONO | Isopropyl nitrite | 3.0 |