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 | 95.6 | 9.9 |
N2O3 | Dinitrogen trioxide | 112.7 | 101.3 | 11.4 |
N2O3 | Dinitrogen trioxide | 117.5 | 126.9 | -9.4 |
MP2=FULL/6-31G for aNNO
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-10 | -8 | -6 | -4 | -2 | 0 | 2 | 4 | 6 | 8 | 10 | 12 | 14 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | N2O3 | Dinitrogen trioxide | -9.4 |
Most positive difference | N2O3 | Dinitrogen trioxide | 11.4 |