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 | 111.6 | 111.6 | -0.0 |
M06-2X/6-31G* for aCCSe
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.02 | -0.018 | -0.016 | -0.014 | -0.012 | -0.01 | -0.008 | -0.006 | -0.004 | -0.002 | -3.46944695195361E-18 | 1.99999999999999E-03 | 0.004 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C4H4Se | selenophene | -0.0 |
Most positive difference | C4H4Se | selenophene | -0.0 |