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 |
---|---|---|---|---|
NH2CONH2 | Urea | 119.2 | 118.8 | 0.4 |
NH2CONH2 | Urea | 112.8 | 113.8 | -1.0 |
CH3CSNH2 | Ethanethioamide | 124.0 | 122.0 | 2.0 |
CH3CSNH2 | Ethanethioamide | 114.4 | 119.0 | -4.6 |
CH3NH2 | methyl amine | 111.0 | 111.0 | 0.0 |
C4H5N | Pyrrole | 125.1 | 125.1 | 0.0 |
CHSNH2 | thioformamide | 117.9 | 121.7 | -3.8 |
CHSNH2 | thioformamide | 120.4 | 119.3 | 1.1 |
HNCNH | diiminomethane | 118.6 | 120.7 | -2.1 |
CH2NH | Methanimine | 110.5 | 110.9 | -0.4 |
HNCS | Isothiocyanic acid | 131.7 | 136.3 | -4.6 |
B1B95/TZVP for aHNC
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0 | ||||||||||||||||||||||||||||||||||||||||
-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 | HNCS | Isothiocyanic acid | -4.6 |
Most positive difference | CH3CSNH2 | Ethanethioamide | 2.0 |