Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYP/Sadlej_pVTZ
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
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 |
---|---|
1.270 | 0.109 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CO | Carbon monoxide | 1.137 |
Highest value | CH3CH2OH | Ethanol | 1.428 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO | Carbon monoxide | 1.137 | 1 | 2 |
H2CO | Formaldehyde | 1.207 | 1 | 2 |
CH3OH | Methyl alcohol | 1.420 | 1 | 2 |
CO2 | Carbon dioxide | 1.168 | 1 | 2 |
1.168 | 1 | 3 | ||
HCOOH | Formic acid | 1.346 | 1 | 2 |
1.205 | 1 | 3 | ||
CH3CHO | Acetaldehyde | 1.211 | 1 | 3 |
CH3CH2OH | Ethanol | 1.428 | 2 | 3 |
CH3OCH3 | Dimethyl ether | 1.409 | 1 | 2 |
1.409 | 1 | 3 | ||
CF2O | Carbonic difluoride | 1.179 | 1 | 2 |
CH3COCH3 | Acetone | 1.217 | 1 | 2 |