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 | 6.920 | 4.460 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 7.453 | 3.562 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.168 | 3.083 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.401 | 2.314 |
Ar2 | Argon diatomic | rArAr | 3.758 | 5.400 | 1.642 |
H2ONH3 | Water Ammonia Dimer | rNH | 2.983 | 2.157 | -0.826 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.240 | 0.764 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.822 | 0.727 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.818 | 0.723 |
ONNO | NO dimer | rNN | 2.236 | 1.514 | -0.722 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.805 | 0.718 |
Ne2 | Neon diatomic | rNeNe | 3.100 | 3.817 | 0.717 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.852 | 0.697 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.761 | 0.663 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.747 | 0.649 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.081 | -0.434 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.522 | 0.433 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.520 | 0.431 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.522 | 0.430 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.520 | 0.428 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.494 | 0.424 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.512 | 0.419 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 2.046 | -0.414 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.502 | 0.409 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.494 | 0.364 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.494 | 0.364 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.471 | 0.361 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.471 | 0.361 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.471 | 0.361 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.471 | 0.361 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.426 | 0.351 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.470 | 0.315 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.141 | -0.309 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.141 | -0.309 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.141 | -0.309 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.141 | -0.309 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.520 | -0.300 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.522 | -0.298 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.822 | 0.294 |
Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.995 | 0.293 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.818 | 0.290 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.110 | -0.290 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.110 | -0.290 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.110 | -0.290 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.939 | -0.276 |
B2 | Boron diatomic | rBB | 1.590 | 1.335 | -0.255 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.315 | 0.238 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.471 | 0.231 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.471 | 0.231 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.471 | 0.231 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.471 | 0.231 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.471 | 0.221 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.471 | 0.221 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.471 | 0.221 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.471 | 0.221 |
Si2H2 | disilyne | rSiH | 1.668 | 1.451 | -0.217 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.095 | 0.197 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.495 | 0.195 |
S4 | Sulfur tetramer | rSS | 2.155 | 1.961 | -0.194 |
N2O4 | Dinitrogen tetroxide | rNN | 1.782 | 1.589 | -0.193 |
Si2 | Silicon diatomic | rSiSi | 2.246 | 2.053 | -0.193 |
Si2H2 | disilyne | rSiH | 1.668 | 1.477 | -0.191 |
Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.544 | -0.157 |
Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.544 | -0.157 |
VO | Vanadium monoxide | rVO | 1.589 | 1.746 | 0.157 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.110 | -0.150 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.110 | -0.150 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.110 | -0.150 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.066 | -0.147 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.066 | -0.147 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.066 | -0.147 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.066 | -0.147 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.066 | -0.147 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.066 | -0.147 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.066 | -0.147 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.066 | -0.147 |
S3 | Sulfur trimer | rSS | 1.917 | 2.060 | 0.143 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.259 | -0.141 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.259 | -0.141 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.259 | -0.141 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.259 | -0.141 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.259 | -0.141 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.259 | -0.141 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.080 | -0.135 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.081 | -0.135 |
FNO | Nitrosyl fluoride | rNF | 1.512 | 1.388 | -0.124 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.436 | 0.116 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.194 | 0.115 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.194 | 0.115 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.964 | -0.113 |
Li2 | Lithium diatomic | rLiLi | 2.673 | 2.784 | 0.111 |
Li2 | Lithium diatomic | rLiLi | 2.673 | 2.784 | 0.111 |
F2+ | flourine diatomic cation | rFF | 1.322 | 1.212 | -0.110 |
F2+ | flourine diatomic cation | rFF | 1.322 | 1.212 | -0.110 |
NaLi | lithium sodium | rLiNa | 2.889 | 2.999 | 0.110 |
NaLi | lithium sodium | rLiNa | 2.889 | 2.999 | 0.110 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.110 | -0.110 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.110 | -0.110 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.110 | -0.110 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.141 | -0.109 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.141 | -0.109 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.141 | -0.109 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.141 | -0.109 |
Si2 | Silicon diatomic | rSiSi | 2.246 | 2.140 | -0.106 |
ClF5 | chlorinepentafluoride | rFCl | 1.650 | 1.549 | -0.101 |
SiC | silicon monocarbide | rCSi | 1.722 | 1.622 | -0.099 |
SiC | silicon monocarbide | rCSi | 1.722 | 1.622 | -0.099 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.141 | -0.099 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.141 | -0.099 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.141 | -0.099 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.141 | -0.099 |
BN | boron nitride | rBN | 1.325 | 1.231 | -0.094 |
BN | boron nitride | rBN | 1.325 | 1.231 | -0.094 |
H2O2 | Hydrogen peroxide | rOO | 1.475 | 1.384 | -0.091 |
H2O2 | Hydrogen peroxide | rOO | 1.475 | 1.384 | -0.091 |
H2O2 | Hydrogen peroxide | rOO | 1.475 | 1.384 | -0.091 |
B2 | Boron diatomic | rBB | 1.590 | 1.501 | -0.089 |
B2 | Boron diatomic | rBB | 1.590 | 1.501 | -0.089 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.185 | 0.088 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.185 | 0.088 |
O3 | Ozone | rOO | 1.278 | 1.192 | -0.086 |
F2 | Fluorine diatomic | rFF | 1.412 | 1.327 | -0.085 |
F2 | Fluorine diatomic | rFF | 1.412 | 1.327 | -0.085 |
B2 | Boron diatomic | rBB | 1.590 | 1.674 | 0.084 |
H2O2 | Hydrogen peroxide | rOO | 1.475 | 1.393 | -0.082 |
HOF | Hypofluorous acid | rFO | 1.442 | 1.362 | -0.080 |
HOF | Hypofluorous acid | rFO | 1.442 | 1.362 | -0.080 |
C3H3NO | Isoxazole | rCC | 1.356 | 1.276 | -0.080 |
BH3CO | Borane carbonyl | rBC | 1.534 | 1.612 | 0.078 |
BH3CO | Borane carbonyl | rBC | 1.534 | 1.612 | 0.078 |
Si2H2 | disilyne | rSiH | 1.668 | 1.746 | 0.078 |
H2COO | Dioxymethyl radical | rCO | 1.272 | 1.195 | -0.077 |
HNO3 | Nitric acid | rNO | 1.406 | 1.330 | -0.076 |
TiH | Titanium monohydride | rHTi | 1.785 | 1.860 | 0.076 |
Ne2+ | Neon diatomic cation | rNeNe | 1.765 | 1.691 | -0.074 |
KrF2 | Krypton difluoride | rFKr | 1.875 | 1.801 | -0.074 |
ClOOCl | Dichlorine dioxide | rOO | 1.426 | 1.355 | -0.071 |
CF3OF | Trifluoromethylhypofluorite | rOF | 1.421 | 1.351 | -0.070 |
AlO | Aluminum monoxide | rAlO | 1.618 | 1.685 | 0.067 |
AlO | Aluminum monoxide | rAlO | 1.618 | 1.685 | 0.067 |
HPO | Hydrogen phosphorus oxide | rPO | 1.512 | 1.446 | -0.066 |
B4H10 | Tetraborane(10) | rHB | 1.315 | 1.250 | -0.065 |
HCF | Fluoromethylene | rCH | 1.138 | 1.073 | -0.065 |
BC | boron monocarbide | rBC | 1.491 | 1.428 | -0.063 |
C4H8O2 | Ethyl acetate | rCO | 1.448 | 1.510 | 0.062 |
O2- | oxygen diatomic anion | rOO | 1.350 | 1.288 | -0.062 |
BC | boron monocarbide | rBC | 1.491 | 1.430 | -0.062 |
AlN | Aluminum nitride | rNAl | 1.786 | 1.725 | -0.061 |
B4H10 | Tetraborane(10) | rHB | 1.484 | 1.423 | -0.061 |
HNO | Nitrosyl hydride | rNH | 1.090 | 1.030 | -0.061 |
HNO | Nitrosyl hydride | rNH | 1.090 | 1.030 | -0.060 |
GaCl3 | Gallium trichloride | rClGa | 2.180 | 2.120 | -0.060 |
NH2OH | hydroxylamine | rNO | 1.453 | 1.394 | -0.059 |
B3N3H6 | borazine | rNH | 1.050 | 0.991 | -0.059 |
P2+ | phosphorus diatomic cation | rPP | 1.986 | 1.928 | -0.058 |
SO | Sulfur monoxide | rOS | 1.500 | 1.442 | -0.058 |
SO | Sulfur monoxide | rOS | 1.500 | 1.442 | -0.058 |
SO | Sulfur monoxide | rOS | 1.500 | 1.442 | -0.058 |
SO | Sulfur monoxide | rOS | 1.500 | 1.442 | -0.058 |
NH2OH | hydroxylamine | rNO | 1.453 | 1.395 | -0.058 |
NH2OH | hydroxylamine | rNO | 1.453 | 1.395 | -0.058 |
NH2F | monofluoroamine | rNF | 1.433 | 1.375 | -0.058 |
ZnCN | Zinc monocyanide | rCZn | 1.950 | 2.007 | 0.057 |
NHF2 | difluoramine | rNF | 1.400 | 1.343 | -0.057 |
CFCl | chlorofluoromethylene | rCF | 1.320 | 1.263 | -0.057 |
ClNO | Nitrosyl chloride | rNCl | 1.975 | 1.919 | -0.056 |
HOBr | Hypobromous acid | rBrO | 1.834 | 1.778 | -0.056 |
HOBr | Hypobromous acid | rBrO | 1.834 | 1.778 | -0.056 |
O2+ | diatomic oxygen cation | rOO | 1.116 | 1.061 | -0.056 |
FSN | Thiazyl fluoride | rFS | 1.643 | 1.587 | -0.056 |
SO | Sulfur monoxide | rOS | 1.500 | 1.445 | -0.056 |
SO | Sulfur monoxide | rOS | 1.500 | 1.445 | -0.056 |
SO | Sulfur monoxide | rOS | 1.500 | 1.445 | -0.056 |
SO | Sulfur monoxide | rOS | 1.500 | 1.445 | -0.056 |
SO | Sulfur monoxide | rOS | 1.500 | 1.445 | -0.056 |
SO | Sulfur monoxide | rOS | 1.500 | 1.445 | -0.056 |
BH3PH3 | borane phosphine | rBP | 1.937 | 1.992 | 0.055 |
BH | Boron monohydride | rBH | 1.232 | 1.178 | -0.054 |
BrNO | Nitrosyl bromide | rNO | 1.146 | 1.092 | -0.054 |
O2 | Oxygen diatomic | rOO | 1.208 | 1.153 | -0.054 |
GaAs | Gallium arsenide | rGaAs | 2.530 | 2.584 | 0.054 |
GaAs | Gallium arsenide | rGaAs | 2.530 | 2.584 | 0.054 |
SeO2 | Selenium dioxide | rSeO | 1.607 | 1.554 | -0.053 |
HOCl | hypochlorous acid | rClO | 1.697 | 1.646 | -0.052 |
CO | Carbon monoxide | rCO | 1.128 | 1.180 | 0.052 |
HOCl | hypochlorous acid | rClO | 1.697 | 1.646 | -0.052 |
BeCl2 | Beryllium chloride | rBeCl | 1.750 | 1.802 | 0.052 |
SeO | Selenium monoxide | rSeO | 1.639 | 1.588 | -0.052 |
ClOOCl | Dichlorine dioxide | rOCl | 1.704 | 1.653 | -0.051 |
NS+ | nitrogen sulfide cation | rNS | 1.440 | 1.389 | -0.051 |
NHCl2 | dichloroamine | rNCl | 1.760 | 1.710 | -0.050 |