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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 | |||
CO+ | carbon monoxide cation | rCO | 1.115 | 1.233 | 0.117 |
GaAs | Gallium arsenide | rGaAs | 2.530 | 2.007 | -0.523 |
OH- | hydroxide anion | rOH | 0.964 | 1.094 | 0.130 |
SO2 | Sulfur dioxide | rSO | 1.432 | 1.625 | 0.193 |
KH | Potassium hydride | rKH | 2.243 | 2.104 | -0.139 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.414 | 0.201 |
O2 | Oxygen diatomic | rOO | 1.208 | 1.308 | 0.101 |
HN3 | hydrogen azide | rNH | 0.975 | 1.083 | 0.108 |
OClO | Chlorine dioxide | rClO | 1.470 | 1.790 | 0.321 |
NO2 | Nitrogen dioxide | rNO | 1.193 | 1.308 | 0.115 |
Ne2+ | Neon diatomic cation | rNeNe | 1.765 | 1.557 | -0.208 |
LiS | Lithium monosulfide | rLiS | 2.150 | 2.017 | -0.133 |
NaO | sodium monoxide | rONa | 2.052 | 1.865 | -0.186 |
N3 | azide radical | rNN | 1.181 | 1.286 | 0.105 |
GeH | germylidene | rGeH | 1.588 | 1.474 | -0.114 |
SO | Sulfur monoxide | rOS | 1.500 | 1.667 | 0.167 |
GaF | Gallium monofluoride | rFGa | 1.774 | 1.439 | -0.335 |
NBr | nitrogen monobromide | rNBr | 1.765 | 1.883 | 0.118 |
HNO | Nitrosyl hydride | rNO | 1.209 | 1.322 | 0.113 |
MgH | magnesium monohydride | rMgH | 1.730 | 1.600 | -0.129 |
IO | Iodine monoxide | rIO | 1.868 | 2.046 | 0.178 |
ClO | Monochlorine monoxide | rClO | 1.596 | 1.752 | 0.156 |
SCl | sulfur monochloride | rSCl | 1.975 | 2.082 | 0.107 |
CaCl | calcium monochloride | rClCa | 2.437 | 2.586 | 0.149 |
BrO | Bromine monoxide | rOBr | 1.718 | 1.844 | 0.126 |
GaCl | Gallium monochloride | rClGa | 2.202 | 1.908 | -0.294 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.058 | -0.342 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.058 | -0.202 |
GeH2 | germylene | rGeH | 1.588 | 1.478 | -0.110 |
NaS | Sodium sulfide | rNaS | 2.489 | 2.227 | -0.262 |