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 | 106.3 | 6.9 |
CH3NO3 | Methyl nitrate | 112.7 | 108.4 | 4.3 |
CH3ONO | Methyl nitrite | 114.7 | 110.6 | 4.1 |
C2H5NO3 | Nitric acid, ethyl ester | 111.0 | 109.1 | 1.9 |
BLYP/3-21G for aCON
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
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2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | 10 | 11 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C2H5NO3 | Nitric acid, ethyl ester | 1.9 |
Most positive difference | CH3CH(CH3)ONO | Isopropyl nitrite | 6.9 |