Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBE1PBE/aug-cc-pCVTZ
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.17 | 1.17 | 1.18 | 1.18 | 1.19 | 1.19 | 1.20 | 1.20 | 1.21 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.183 | 0.014 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CF2O | Carbonic difluoride | 1.169 |
Highest value | H2CO | Formaldehyde | 1.196 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
H2CO | Formaldehyde | 1.196 | 1 | 2 |
CF2O | Carbonic difluoride | 1.169 | 1 | 2 |