Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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M06-2X/cc-pVDZ
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.49 | 1.49 | 1.50 | 1.50 | 1.51 | 1.51 | 1.52 | 1.52 | 1.53 | 1.53 | 1.54 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.512 | 0.016 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | AsH4+ | Arsonium | 1.495 |
Highest value | AsH | Arsenic monohydride | 1.534 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
AsH | Arsenic monohydride | 1.534 | 1 | 2 |
AsH+ | Arsenic monohydride cation | 1.533 | 1 | 2 |
AsH2+ | Arsenic dihydride cation | 1.529 | 1 | 2 |
1.529 | 1 | 3 | ||
AsH3 | Arsine | 1.525 | 1 | 2 |
1.525 | 1 | 3 | ||
1.525 | 1 | 4 | ||
AsH3+ | Arsine cation | 1.500 | 1 | 2 |
1.500 | 1 | 3 | ||
1.500 | 1 | 4 | ||
AsH4+ | Arsonium | 1.495 | 1 | 2 |
1.495 | 1 | 3 | ||
1.495 | 1 | 4 | ||
1.495 | 1 | 5 | ||
AsF3H+ | Arsenic trifluoride, protonated | 1.496 | 1 | 2 |