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 | 3.071 | 0.369 |
B2 | Boron diatomic | rBB | 1.590 | 1.371 | -0.219 |
Si2 | Silicon diatomic | rSiSi | 2.246 | 2.064 | -0.182 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.102 | -0.110 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.102 | -0.110 |
AlN | Aluminum nitride | rNAl | 1.786 | 1.677 | -0.109 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.993 | -0.085 |
SiC | silicon monocarbide | rCSi | 1.722 | 1.650 | -0.072 |
SiC | silicon monocarbide | rCSi | 1.722 | 1.650 | -0.072 |
C2 | Carbon diatomic | rCC | 1.243 | 1.313 | 0.070 |
C2 | Carbon diatomic | rCC | 1.243 | 1.313 | 0.070 |
B2 | Boron diatomic | rBB | 1.590 | 1.529 | -0.061 |
LiCl- | lithium chloride anion | rLiCl | 2.180 | 2.123 | -0.057 |
BN | boron nitride | rBN | 1.325 | 1.274 | -0.051 |
BN | boron nitride | rBN | 1.325 | 1.274 | -0.051 |