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 |
---|---|---|---|---|
C2H6N2O2 | Dimethylnitroamine | 114.8 | 112.9 | 1.9 |
N2O | Nitrous oxide | 180.0 | 180.0 | 0.0 |
N2O4 | Dinitrogen tetroxide | 112.3 | 112.6 | -0.3 |
N2O3 | Dinitrogen trioxide | 105.5 | 105.4 | 0.1 |
N2O3 | Dinitrogen trioxide | 112.7 | 111.9 | 0.8 |
N2O3 | Dinitrogen trioxide | 117.5 | 116.2 | 1.3 |
HSEh1PBE/6-31G* for aNNO
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0 | ||||||||||||||||||||||||||||||||||||||||
-0.4 | -0.2 | 0 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | 1.2 | 1.4 | 1.6 | 1.8 | 2 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | N2O4 | Dinitrogen tetroxide | -0.3 |
Most positive difference | C2H6N2O2 | Dimethylnitroamine | 1.9 |