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 |
---|---|---|---|---|
CH3NH2 | methyl amine | 111.0 | 110.0 | 1.0 |
CHSNH2 | thioformamide | 117.9 | 121.6 | -3.7 |
CHSNH2 | thioformamide | 120.4 | 119.1 | 1.3 |
HNCNH | diiminomethane | 118.6 | 118.0 | 0.6 |
CH2NH | Methanimine | 110.5 | 110.2 | 0.3 |
HNCS | Isothiocyanic acid | 131.7 | 132.0 | -0.3 |
QCISD(T)=FULL/aug-cc-pVTZ for aHNC
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
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2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-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 | CHSNH2 | thioformamide | 1.3 |