Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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HF/6-311+G(3df,2p)
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
0.70 | 0.80 | 0.90 | 1.00 | 1.10 | 1.20 | 1.30 | 1.40 | 1.50 | 1.60 | 1.70 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.129 | 0.256 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | D2 | Deuterium diatomic | 0.734 |
Highest value | H2OHCOOH | Water formic acid dimer 2 | 1.513 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
D2 | Deuterium diatomic | 0.734 | 1 | 2 |
HD | Deuterium hydride | 0.734 | 1 | 2 |
H2OHCOOH | Water formic acid dimer 2 | 1.513 | 1 | 4 |
C6H6 | Dewar Benzene | 1.073 | 7 | 11 |
1.073 | 8 | 12 | ||
C4H7NO | Methacrylamide | 1.073 | 8 | 9 |
1.074 | 8 | 10 | ||
1.193 | 11 | 12 | ||
1.505 | 11 | 13 | ||
1.319 | 8 | 13 |