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 | |||
GaAs | Gallium arsenide | rGaAs | 2.530 | 1.978 | -0.552 |
GaAs | Gallium arsenide | rGaAs | 2.530 | 2.007 | -0.523 |
GaAs | Gallium arsenide | rGaAs | 2.530 | 2.007 | -0.523 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.587 | 0.494 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.058 | -0.342 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.058 | -0.342 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.058 | -0.342 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.058 | -0.342 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.058 | -0.342 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.058 | -0.342 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 2.122 | -0.338 |
GaF | Gallium monofluoride | rFGa | 1.774 | 1.439 | -0.335 |
OClO | Chlorine dioxide | rClO | 1.470 | 1.790 | 0.321 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.414 | 0.316 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.414 | 0.316 |
GaCl | Gallium monochloride | rClGa | 2.202 | 1.908 | -0.294 |
NaS | Sodium sulfide | rNaS | 2.489 | 2.227 | -0.262 |
Ne2+ | Neon diatomic cation | rNeNe | 1.765 | 1.557 | -0.208 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.058 | -0.202 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.058 | -0.202 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.058 | -0.202 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.058 | -0.202 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.058 | -0.202 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.058 | -0.202 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.414 | 0.201 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.414 | 0.201 |
SO2 | Sulfur dioxide | rSO | 1.432 | 1.625 | 0.193 |
SO | Sulfur monoxide | rSO | 1.481 | 1.667 | 0.186 |
SO | Sulfur monoxide | rSO | 1.481 | 1.667 | 0.186 |
NaO | sodium monoxide | rONa | 2.052 | 1.865 | -0.186 |
NCl | nitrogen monochloride | rNCl | 1.611 | 1.790 | 0.179 |
IO | Iodine monoxide | rIO | 1.868 | 2.046 | 0.178 |
SO | Sulfur monoxide | rOS | 1.500 | 1.667 | 0.167 |
SO | Sulfur monoxide | rOS | 1.500 | 1.667 | 0.167 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.058 | -0.162 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.058 | -0.162 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.058 | -0.162 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.058 | -0.162 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.058 | -0.162 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.058 | -0.162 |
ClO | Monochlorine monoxide | rClO | 1.596 | 1.752 | 0.156 |
CaCl | calcium monochloride | rClCa | 2.437 | 2.586 | 0.149 |
CO | Carbon monoxide | rCO | 1.128 | 1.268 | 0.140 |
KH | Potassium hydride | rKH | 2.243 | 2.104 | -0.139 |
LiS | Lithium monosulfide | rLiS | 2.150 | 2.017 | -0.133 |
OH- | hydroxide anion | rOH | 0.964 | 1.094 | 0.130 |
MgH | magnesium monohydride | rMgH | 1.730 | 1.600 | -0.129 |
BrO | Bromine monoxide | rOBr | 1.718 | 1.844 | 0.126 |
BrO | Bromine monoxide | rOBr | 1.718 | 1.843 | 0.126 |
CO+ | carbon monoxide cation | rCO | 1.115 | 1.233 | 0.118 |
NBr | nitrogen monobromide | rNBr | 1.765 | 1.883 | 0.118 |
CO+ | carbon monoxide cation | rCO | 1.115 | 1.233 | 0.117 |
C2 | Carbon diatomic | rCC | 1.243 | 1.358 | 0.115 |
C2 | Carbon diatomic | rCC | 1.243 | 1.358 | 0.115 |
NO2 | Nitrogen dioxide | rNO | 1.193 | 1.308 | 0.115 |
GeH | germylidene | rGeH | 1.588 | 1.474 | -0.114 |
GeH | germylidene | rGeH | 1.588 | 1.474 | -0.114 |
HNO | Nitrosyl hydride | rNO | 1.209 | 1.322 | 0.113 |
GeH2 | germylene | rGeH | 1.588 | 1.478 | -0.110 |
HOCO+ | Hydrocarboxyl cation | rCO | 1.209 | 1.317 | 0.108 |
HN3 | hydrogen azide | rNH | 0.975 | 1.083 | 0.108 |
B2 | Boron diatomic | rBB | 1.590 | 1.483 | -0.107 |
SCl | sulfur monochloride | rSCl | 1.975 | 2.082 | 0.107 |
SCl | sulfur monochloride | rSCl | 1.975 | 2.082 | 0.107 |
N3 | azide radical | rNN | 1.181 | 1.286 | 0.105 |
N3 | azide radical | rNN | 1.181 | 1.286 | 0.105 |
CN | Cyano radical | rCN | 1.172 | 1.273 | 0.101 |
O2 | Oxygen diatomic | rOO | 1.208 | 1.308 | 0.101 |
GeF | Germanium monofluoride | rFGe | 1.745 | 1.650 | -0.095 |
NO | Nitric oxide | rNO | 1.154 | 1.248 | 0.095 |
NO | Nitric oxide | rNO | 1.154 | 1.248 | 0.095 |
NO | Nitric oxide | rNO | 1.154 | 1.248 | 0.095 |
GeF | Germanium monofluoride | rFGe | 1.745 | 1.651 | -0.094 |
C2H4F2 | 1,2-difluoroethane | rCC | 1.493 | 1.587 | 0.094 |
C2H4F2 | 1,2-difluoroethane | rCC | 1.493 | 1.587 | 0.094 |
HCl+ | hydrogen chloride cation | rHCl | 1.315 | 1.408 | 0.093 |
CH2Cl | chloromethyl radical | rCCl | 1.691 | 1.783 | 0.092 |
CH2Cl | chloromethyl radical | rCCl | 1.691 | 1.783 | 0.092 |
CH2Cl | chloromethyl radical | rCCl | 1.691 | 1.783 | 0.092 |
CH2Cl | chloromethyl radical | rCCl | 1.691 | 1.783 | 0.092 |
NS | Mononitrogen monosulfide | rNS | 1.497 | 1.587 | 0.090 |
C2H4F2 | 1,2-difluoroethane | rCC | 1.501 | 1.587 | 0.086 |
C2H4F2 | 1,2-difluoroethane | rCC | 1.501 | 1.587 | 0.086 |
PO | Phosphorus monoxide | rPO | 1.476 | 1.561 | 0.085 |
PO | Phosphorus monoxide | rPO | 1.476 | 1.561 | 0.085 |
HN3 | hydrogen azide | rNN | 1.133 | 1.218 | 0.085 |
CH2Cl | chloromethyl radical | rCCl | 1.691 | 1.771 | 0.080 |
CH2Cl | chloromethyl radical | rCCl | 1.691 | 1.771 | 0.080 |
HOCO+ | Hydrocarboxyl cation | rCO | 1.140 | 1.219 | 0.079 |
He2+ | helium diatomic cation | rHeHe | 1.081 | 1.159 | 0.079 |
He2+ | helium diatomic cation | rHeHe | 1.081 | 1.159 | 0.079 |
S2 | Sulfur diatomic | rSS | 1.889 | 1.965 | 0.075 |
SiH2 | silicon dihydride | rSiH | 1.514 | 1.439 | -0.075 |
NSe | Nitrogen monoselenide | rNSe | 1.652 | 1.726 | 0.074 |
GaO | Gallium monoxide | rOGa | 1.743 | 1.670 | -0.073 |
GaO | Gallium monoxide | rOGa | 1.743 | 1.670 | -0.073 |
BrO+ | Bromine monoxide cation | rOBr | 1.635 | 1.708 | 0.073 |
CH3CH2O | Ethoxy radical | rCO | 1.388 | 1.460 | 0.072 |
ICN | Cyanogen iodide | rCN | 1.160 | 1.232 | 0.072 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.392 | 0.072 |
VO | Vanadium monoxide | rVO | 1.589 | 1.518 | -0.071 |
HCCl | Chloromethylene | rCCl | 1.696 | 1.767 | 0.071 |
CBr | Carbon monobromide | rCBr | 1.821 | 1.891 | 0.070 |
FCO | Carbonyl fluoride | rCO | 1.180 | 1.248 | 0.068 |
FCO | Carbonyl fluoride | rCO | 1.180 | 1.248 | 0.068 |
LiO | lithium oxide | rLiO | 1.688 | 1.622 | -0.066 |
SiCl | Clorosilylidyne | rSiCl | 2.061 | 2.126 | 0.065 |
C4 | Carbon tetramer | rCC | 1.304 | 1.369 | 0.065 |
BH | Boron monohydride | rBH | 1.232 | 1.168 | -0.065 |
ArH+ | Argon hydride cation | rArH | 1.292 | 1.356 | 0.064 |
PF2 | Phosphorus difluoride | rPF | 1.579 | 1.643 | 0.064 |
SiF3 | Silicon trifluoride radical | rFSi | 1.565 | 1.628 | 0.063 |
C3 | carbon trimer | rCC | 1.277 | 1.340 | 0.063 |
OH | Hydroxyl radical | rOH | 0.970 | 1.032 | 0.063 |
HCS+ | Thioformyl cation | rCS | 1.478 | 1.540 | 0.062 |
H2Cl+ | dihydrogen monochloride cation | rHCl | 1.321 | 1.382 | 0.061 |
HO2 | Hydroperoxy radical | rOH | 0.971 | 1.031 | 0.061 |
CF2 | Difluoromethylene | rCF | 1.297 | 1.356 | 0.058 |
CaH | Calcium monohydride | rCaH | 2.003 | 2.061 | 0.058 |
NF3 | Nitrogen trifluoride | rNF | 1.365 | 1.423 | 0.058 |
TiH | Titanium monohydride | rHTi | 1.785 | 1.728 | -0.057 |
B2 | Boron diatomic | rBB | 1.590 | 1.534 | -0.056 |
Se2 | Selenium diatomic | rSeSe | 2.166 | 2.222 | 0.056 |
HOCO+ | Hydrocarboxyl cation | rOH | 0.977 | 1.032 | 0.055 |
NH2 | Amino radical | rNH | 1.024 | 1.079 | 0.055 |
AsH | Arsenic monohydride | rAsH | 1.535 | 1.480 | -0.055 |
AsH | Arsenic monohydride | rAsH | 1.535 | 1.480 | -0.055 |
HCO | Formyl radical | rCH | 1.080 | 1.134 | 0.054 |
C2H2O2 | Ethanedial | rCO | 1.212 | 1.265 | 0.053 |
SF | Monosulfur monofluoride | rSF | 1.599 | 1.652 | 0.053 |
SiP | Silicon monophosphide | rSiP | 2.078 | 2.026 | -0.051 |
SiP | Silicon monophosphide | rSiP | 2.078 | 2.026 | -0.051 |
SeO | Selenium monoxide | rSeO | 1.639 | 1.690 | 0.050 |