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 | 111.6 | 1.6 |
CH3NO3 | Methyl nitrate | 112.7 | 117.3 | -4.6 |
CH3ONO | Methyl nitrite | 114.7 | 115.7 | -1.0 |
B3LYP/aug-cc-pVTZ for aCON
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-5 | -4 | -3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3NO3 | Methyl nitrate | -4.6 |
Most positive difference | CH3CH(CH3)ONO | Isopropyl nitrite | 1.6 |