Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBE1PBE/aug-cc-pVTZ
18 | ||||||||||||||||||||||||||||
16 | ||||||||||||||||||||||||||||
14 | ||||||||||||||||||||||||||||
12 | ||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.40 | 1.42 | 1.44 | 1.46 | 1.48 | 1.50 | 1.52 | 1.54 | 1.56 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.424 | 0.030 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH3PH3+ | methyl phosphine, protonated | 1.403 |
Highest value | PH4 | Phosphoranyl radical | 1.526 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PH | phosphorus monohydride | 1.431 | 1 | 2 |
PH3 | Phosphine | 1.422 | 1 | 2 |
1.422 | 1 | 3 | ||
1.422 | 1 | 4 | ||
PH3+ | Phosphine cation | 1.407 | 1 | 2 |
1.407 | 1 | 3 | ||
1.407 | 1 | 4 | ||
PH4 | Phosphoranyl radical | 1.526 | 1 | 2 |
1.526 | 1 | 3 | ||
1.412 | 1 | 4 | ||
1.412 | 1 | 5 | ||
CH2PH | Phosphaethene | 1.430 | 2 | 5 |
H3PO | Phosphine oxide | 1.419 | 1 | 3 |
1.419 | 1 | 4 | ||
1.419 | 1 | 5 | ||
H2POH | Phosphinous acid | 1.425 | 1 | 4 |
1.425 | 1 | 5 | ||
BH3PH3 | borane phosphine | 1.411 | 2 | 6 |
1.411 | 2 | 7 | ||
1.411 | 2 | 8 | ||
CH3PH3+ | methyl phosphine, protonated | 1.403 | 2 | 6 |
1.403 | 2 | 7 | ||
1.403 | 2 | 8 | ||
CH3PHCH3 | dimethylphosphine | 1.424 | 1 | 2 |
CF3PH2 | phosphine, (trifluoromethyl)- | 1.420 | 2 | 6 |
1.420 | 2 | 7 |