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 | 110.1 | -0.5 |
CH3SeCH3 | dimethylselenide | 106.7 | 107.4 | -0.7 |
H2CSe | Selenoformaldehyde | 121.0 | 121.7 | -0.7 |
QCISD/aug-cc-pVTZ for aHCSe
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.8 | -0.6 | -0.4 | -0.2 | 0 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | 1.2 | 1.4 | 1.6 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | H2CSe | Selenoformaldehyde | -0.7 |
Most positive difference | C4H4Se | selenophene | 0.5 |