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 |
---|---|---|---|---|
CH2NOH | formaldoxime | 110.2 | 112.5 | -2.3 |
C6H5NO2 | Nitrobenzene | 117.3 | 118.4 | -1.1 |
C2H2N2O | Furazan | 105.5 | 106.8 | -1.2 |
CH3NO | nitrosomethane | 113.2 | 110.5 | 2.7 |
C2H3NO | Nitrosoethylene | 112.7 | 114.2 | -1.5 |
HF/Def2TZVPP for aCNO
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2NOH | formaldoxime | -2.3 |
Most positive difference | CH3NO | nitrosomethane | 2.7 |