Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBE/6-31G(2df,p)
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.788 | 0.107 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CSe+ | Carbon monoselenide cation | 1.643 |
Highest value | CH3SeH | Methane selenol | 1.944 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CSe- | Carbon monoselenide anion | 1.801 | 1 | 2 |
CSe | Carbon monoselenide | 1.693 | 1 | 2 |
CSe+ | Carbon monoselenide cation | 1.643 | 1 | 2 |
H2CSe | Selenoformaldehyde | 1.750 | 1 | 2 |
CH3SeH | Methane selenol | 1.944 | 1 | 2 |
CSe2 | Carbon diselenide | 1.688 | 1 | 2 |
1.688 | 1 | 3 | ||
SCSe | Carbon sulfide selenide | 1.691 | 1 | 3 |
CH3SeCH3 | dimethylselenide | 1.937 | 1 | 2 |
1.937 | 1 | 3 | ||
C4H4Se | selenophene | 1.846 | 1 | 2 |
1.846 | 1 | 3 |