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 | 121.3 | 0.4 |
CH3SeCH3 | dimethylselenide | 109.6 | 111.0 | -1.4 |
CH3SeCH3 | dimethylselenide | 106.7 | 106.9 | -0.2 |
H2CSe | Selenoformaldehyde | 121.0 | 122.5 | -1.5 |
B3LYP/6-31G(2df,p) for aHCSe
10 | ||||||||||||||||||||||||||||||||||||||||
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6 | ||||||||||||||||||||||||||||||||||||||||
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0 | ||||||||||||||||||||||||||||||||||||||||
-1.6 | -1.4 | -1.2 | -1 | -0.8 | -0.6 | -0.4 | -0.2 | 2.22044604925031E-16 | 0.2 | 0.4 | 0.6 | 0.8 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | H2CSe | Selenoformaldehyde | -1.5 |
Most positive difference | C4H4Se | selenophene | 0.4 |