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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules |
Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
CH3NH2 | methyl amine | 105.8 | 107.9 | -2.1 |
N2H4 | Hydrazine | 106.0 | 110.0 | -4.0 |
NH3 | Ammonia | 106.7 | 108.5 | -1.8 |
NH2OH | hydroxylamine | 103.3 | 106.4 | -3.2 |
LSDA/TZVP for aHNH
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-4 | -3.5 | -3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | N2H4 | Hydrazine | -4.0 |
Most positive difference | NH3 | Ammonia | -1.8 |