Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCSD(T)=FULL/aug-cc-pVTZ
5 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.66 | 1.68 | 1.70 | 1.72 | 1.74 | 1.76 | 1.78 | 1.80 | 1.82 | 1.84 | 1.86 | 1.88 | 1.90 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.783 | 0.083 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH2PH | Phosphaethene | 1.676 |
Highest value | CF3PH2 | phosphine, (trifluoromethyl)- | 1.878 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CH2PH | Phosphaethene | 1.676 | 1 | 2 |
CH3PH3+ | methyl phosphine, protonated | 1.794 | 1 | 2 |
CF3PH2 | phosphine, (trifluoromethyl)- | 1.878 | 1 | 2 |