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 | 117.5 | -2.7 |
N2O | Nitrous oxide | 180.0 | 180.0 | 0.0 |
N2O4 | Dinitrogen tetroxide | 112.3 | 113.3 | -1.0 |
N2O3 | Dinitrogen trioxide | 105.5 | 29.1 | 76.4 |
N2O3 | Dinitrogen trioxide | 112.7 | 83.4 | 29.4 |
N2O3 | Dinitrogen trioxide | 117.5 | 109.5 | 8.0 |
HF/aug-cc-pVTZ for aNNO
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
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4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-10 | 0 | 10 | 20 | 30 | 40 | 50 | 60 | 70 | 80 | 90 | 100 | 110 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C2H6N2O2 | Dimethylnitroamine | -2.7 |
Most positive difference | N2O3 | Dinitrogen trioxide | 76.4 |