Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B2PLYP=FULLultrafine/6-311G**
12 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
8 | |||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.38 | 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 |
---|---|
1.420 | 0.038 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH3PH3+ | methyl phosphine, protonated | 1.396 |
Highest value | PH4 | Phosphoranyl radical | 1.525 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PH | phosphorus monohydride | 1.426 | 1 | 2 |
PH3 | Phosphine | 1.416 | 1 | 2 |
1.416 | 1 | 3 | ||
1.416 | 1 | 4 | ||
PH3+ | Phosphine cation | 1.399 | 1 | 2 |
1.399 | 1 | 3 | ||
1.399 | 1 | 4 | ||
PH4 | Phosphoranyl radical | 1.525 | 1 | 2 |
1.525 | 1 | 3 | ||
1.406 | 1 | 4 | ||
1.406 | 1 | 5 | ||
BH3PH3 | borane phosphine | 1.405 | 2 | 6 |
1.405 | 2 | 7 | ||
1.405 | 2 | 8 | ||
CH3PH3+ | methyl phosphine, protonated | 1.396 | 2 | 6 |
1.396 | 2 | 7 | ||
1.396 | 2 | 8 | ||
CH3PHCH3 | dimethylphosphine | 1.419 | 1 | 2 |