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 | 121.5 | 0.2 |
CH3SeCH3 | dimethylselenide | 109.6 | 110.4 | -0.8 |
CH3SeCH3 | dimethylselenide | 106.7 | 107.2 | -0.5 |
H2CSe | Selenoformaldehyde | 121.0 | 121.6 | -0.6 |
MP2=FULL/3-21G for aHCSe
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-0.8 | -0.7 | -0.6 | -0.5 | -0.4 | -0.3 | -0.2 | -9.99999999999999E-02 | 1.11022302462516E-16 | 0.1 | 0.2 | 0.3 | 0.4 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3SeCH3 | dimethylselenide | -0.8 |
Most positive difference | C4H4Se | selenophene | 0.2 |