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 |
---|---|---|---|---|
N2O | Nitrous oxide | 180.0 | 180.0 | 0.0 |
N2O3 | Dinitrogen trioxide | 105.5 | 101.5 | 4.0 |
N2O3 | Dinitrogen trioxide | 112.7 | 106.9 | 5.8 |
N2O3 | Dinitrogen trioxide | 117.5 | 121.0 | -3.5 |
MP4/cc-pVTZ for aNNO
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-4 | -3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | N2O3 | Dinitrogen trioxide | -3.5 |
Most positive difference | N2O3 | Dinitrogen trioxide | 5.8 |