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 | |||
Be2 | Beryllium diatomic | rBeBe | 2.460 | 2.046 | -0.414 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.187 | 0.108 |
C2 | Carbon diatomic | rCC | 1.243 | 1.339 | 0.096 |
C2 | Carbon diatomic | rCC | 1.243 | 1.339 | 0.096 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.118 | -0.095 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.118 | -0.095 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.118 | -0.095 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.118 | -0.095 |
FSN | Thiazyl fluoride | rFS | 1.643 | 1.724 | 0.081 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.396 | 0.079 |
HClO4 | perchloric acid | rOCl | 1.641 | 1.714 | 0.073 |
OClO | Chlorine dioxide | rClO | 1.470 | 1.541 | 0.071 |
NCl | nitrogen monochloride | rNCl | 1.611 | 1.675 | 0.064 |
HClO4 | perchloric acid | rOCl | 1.404 | 1.468 | 0.064 |
ClF | Chlorine monofluoride | rFCl | 1.628 | 1.691 | 0.063 |
ClF | Chlorine monofluoride | rFCl | 1.628 | 1.691 | 0.063 |
Cl2 | Chlorine diatomic | rClCl | 1.988 | 2.048 | 0.060 |
Cl2 | Chlorine diatomic | rClCl | 1.988 | 2.048 | 0.060 |
SCl | sulfur monochloride | rSCl | 1.975 | 2.033 | 0.058 |
Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.759 | 0.058 |
Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.759 | 0.058 |
AlN | Aluminum nitride | rNAl | 1.786 | 1.844 | 0.058 |
HN3 | hydrogen azide | rNH | 0.975 | 1.030 | 0.055 |
HN3 | hydrogen azide | rNH | 0.975 | 1.030 | 0.055 |
AlF | Aluminum monofluoride | rAlF | 1.654 | 1.709 | 0.054 |
AlF | Aluminum monofluoride | rAlF | 1.654 | 1.709 | 0.054 |
LiCl | lithium chloride | rLiCl | 2.021 | 2.075 | 0.054 |
S3 | Sulfur trimer | rSS | 1.917 | 1.969 | 0.052 |
S3 | Sulfur trimer | rSS | 1.917 | 1.969 | 0.052 |
SO | Sulfur monoxide | rSO | 1.481 | 1.532 | 0.051 |
SO | Sulfur monoxide | rSO | 1.481 | 1.532 | 0.051 |
SO | Sulfur monoxide | rSO | 1.481 | 1.532 | 0.051 |
SO | Sulfur monoxide | rSO | 1.481 | 1.532 | 0.051 |
SO | Sulfur monoxide | rSO | 1.481 | 1.532 | 0.051 |
SO | Sulfur monoxide | rSO | 1.481 | 1.532 | 0.051 |
SO2 | Sulfur dioxide | rSO | 1.432 | 1.483 | 0.051 |
SO2 | Sulfur dioxide | rSO | 1.432 | 1.483 | 0.051 |