Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Species | Name | Bond type | Bond Length (Å) | ||
---|---|---|---|---|---|
Experimental | Calculated | Difference | |||
Al2 | Aluminum diatomic | rAlAl | 2.701 | 3.017 | 0.316 |
Si2 | Silicon diatomic | rSiSi | 2.246 | 2.046 | -0.200 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.087 | -0.126 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.087 | -0.126 |
AlN | Aluminum nitride | rNAl | 1.786 | 1.669 | -0.118 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.969 | -0.109 |
SiC | silicon monocarbide | rCSi | 1.722 | 1.635 | -0.087 |
SiC | silicon monocarbide | rCSi | 1.722 | 1.636 | -0.085 |
BC | boron monocarbide | rBC | 1.491 | 1.414 | -0.077 |
B2 | Boron diatomic | rBB | 1.590 | 1.514 | -0.076 |
BN | boron nitride | rBN | 1.325 | 1.260 | -0.065 |
BN | boron nitride | rBN | 1.325 | 1.261 | -0.064 |
LiCl- | lithium chloride anion | rLiCl | 2.180 | 2.119 | -0.061 |
C2 | Carbon diatomic | rCC | 1.243 | 1.300 | 0.058 |
C2 | Carbon diatomic | rCC | 1.243 | 1.300 | 0.058 |
B2 | Boron diatomic | rBB | 1.590 | 1.640 | 0.050 |