Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP3/cc-pCVDZ
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.08 | 1.10 | 1.12 | 1.14 | 1.16 | 1.18 | 1.20 | 1.22 | 1.24 | 1.26 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.151 | 0.041 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CO+ | carbon monoxide cation | 1.097 |
Highest value | CO- | carbon monoxide anion | 1.229 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO- | carbon monoxide anion | 1.229 | 1 | 2 |
CO | Carbon monoxide | 1.129 | 1 | 2 |
CO+ | carbon monoxide cation | 1.097 | 1 | 2 |
CO2 | Carbon dioxide | 1.161 | 1 | 2 |
1.161 | 1 | 3 | ||
BH3CO | Borane carbonyl | 1.126 | 2 | 3 |