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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 | 111.0 | 109.0 | 2.0 |
C4H5N | Pyrrole | 125.1 | 125.0 | 0.1 |
CHSNH2 | thioformamide | 117.9 | 121.6 | -3.7 |
CHSNH2 | thioformamide | 120.4 | 119.1 | 1.3 |
HNCNH | diiminomethane | 118.6 | 116.7 | 1.9 |
CH2NH | Methanimine | 110.5 | 109.3 | 1.2 |
B2PLYP=FULLultrafine/cc-pVDZ for aHNC
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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 | CHSNH2 | thioformamide | -3.7 |
Most positive difference | CH3NH2 | methyl amine | 2.0 |