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 |
---|---|---|---|---|
C3H7NO | dimethylformamide | 120.8 | 119.0 | 1.8 |
C3H7NO | dimethylformamide | 122.3 | 122.3 | -0.0 |
C3H7NO | dimethylformamide | 113.9 | 118.7 | -4.8 |
C4H5N | Pyrrole | 109.8 | 109.2 | 0.6 |
HCONHCH3 | N-methylformamide | 121.4 | 121.5 | -0.1 |
C3H3NO | Oxazole | 103.9 | 102.4 | 1.5 |
NH2CN | cyanamide | 178.2 | 174.6 | 3.7 |
mPW1PW91/STO-3G for aCNC
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-5 | -4 | -3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C3H7NO | dimethylformamide | -4.8 |
Most positive difference | NH2CN | cyanamide | 3.7 |