Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP2=FULL/cc-pCVDZ
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.05 | 1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.237 | 0.112 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CO+ | carbon monoxide cation | 1.099 |
Highest value | C2H4O | Ethylene oxide | 1.433 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO- | carbon monoxide anion | 1.242 | 1 | 2 |
CO | Carbon monoxide | 1.145 | 1 | 2 |
CO+ | carbon monoxide cation | 1.099 | 1 | 2 |
H2CO | Formaldehyde | 1.214 | 1 | 2 |
CO2 | Carbon dioxide | 1.176 | 1 | 2 |
1.176 | 1 | 3 | ||
HOCO | Hydrocarboxyl radical | 1.353 | 1 | 2 |
1.189 | 1 | 3 | ||
BH3CO | Borane carbonyl | 1.143 | 2 | 3 |
C2H4O | Ethylene oxide | 1.433 | 1 | 2 |
1.433 | 1 | 3 |