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 |
---|---|---|---|---|
C4H4Se | selenophene | 121.7 | 121.2 | 0.5 |
CH3SeCH3 | dimethylselenide | 109.6 | 110.6 | -1.0 |
CH3SeCH3 | dimethylselenide | 106.7 | 107.4 | -0.7 |
MP3=FULL/cc-pVDZ for aHCSe
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-1 | -0.8 | -0.6 | -0.4 | -0.2 | 0 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | 1.2 | 1.4 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3SeCH3 | dimethylselenide | -1.0 |
Most positive difference | C4H4Se | selenophene | 0.5 |