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 | |||
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.191 | 3.106 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.391 | 2.304 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.241 | 0.765 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.820 | 0.733 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.813 | 0.718 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.809 | 0.714 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.766 | 0.668 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.822 | 0.667 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.748 | 0.650 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 1.992 | -0.468 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.083 | -0.432 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.500 | 0.430 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.021 | -0.429 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.021 | -0.429 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.021 | -0.429 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.021 | -0.429 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.514 | 0.425 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.511 | 0.422 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.514 | 0.422 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.576 | 0.421 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.575 | 0.420 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.511 | 0.419 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.504 | 0.411 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.493 | 0.400 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.022 | -0.378 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.022 | -0.378 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.022 | -0.378 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.485 | 0.355 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.482 | 0.352 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.405 | 0.330 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.511 | -0.309 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.514 | -0.306 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.416 | 0.306 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.416 | 0.306 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.416 | 0.306 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.416 | 0.306 |
Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.396 | -0.305 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.813 | 0.285 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.809 | 0.281 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 4.169 | 0.279 |
ONNO | NO dimer | rNN | 2.236 | 1.961 | -0.275 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.966 | -0.249 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.157 | -0.243 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.157 | -0.243 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.157 | -0.243 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.157 | -0.243 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.157 | -0.243 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.157 | -0.243 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.022 | -0.238 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.022 | -0.238 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.022 | -0.238 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.021 | -0.229 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.021 | -0.229 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.021 | -0.229 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.021 | -0.229 |
Si2H2 | disilyne | rSiH | 1.668 | 1.442 | -0.226 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.300 | 0.223 |
B2 | Boron diatomic | rBB | 1.590 | 1.369 | -0.221 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.021 | -0.219 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.021 | -0.219 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.021 | -0.219 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.021 | -0.219 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.502 | 0.202 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.098 | 0.200 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.022 | -0.198 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.022 | -0.198 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.022 | -0.198 |
Si2H2 | disilyne | rSiH | 1.668 | 1.470 | -0.198 |
Si2 | Silicon diatomic | rSiSi | 2.246 | 2.055 | -0.191 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.416 | 0.176 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.416 | 0.176 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.416 | 0.176 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.416 | 0.176 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.416 | 0.166 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.416 | 0.166 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.416 | 0.166 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.416 | 0.166 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 2.623 | 0.163 |
S3 | Sulfur trimer | rSS | 1.917 | 2.069 | 0.152 |
FO | Oxygen monofluoride | rFO | 1.354 | 1.499 | 0.145 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.086 | -0.130 |
NaH | sodium hydride | rNaH | 1.887 | 1.766 | -0.120 |
NaH | sodium hydride | rNaH | 1.887 | 1.767 | -0.120 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.211 | 0.114 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.211 | 0.114 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 2.965 | -0.114 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 2.965 | -0.114 |
BC | boron monocarbide | rBC | 1.491 | 1.381 | -0.111 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.106 | -0.110 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.108 | -0.105 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.108 | -0.105 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.108 | -0.105 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.108 | -0.105 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.108 | -0.105 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.108 | -0.105 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.108 | -0.105 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.108 | -0.105 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.157 | -0.103 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.157 | -0.103 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.157 | -0.103 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.157 | -0.103 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.157 | -0.103 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.157 | -0.103 |
GaCl3 | Gallium trichloride | rClGa | 2.180 | 2.079 | -0.102 |
VO | Vanadium monoxide | rVO | 1.589 | 1.489 | -0.101 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.986 | -0.092 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.021 | -0.089 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.021 | -0.089 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.021 | -0.089 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.021 | -0.089 |
NS | Mononitrogen monosulfide | rNS | 1.497 | 1.410 | -0.087 |
B4H10 | Tetraborane(10) | rHB | 1.484 | 1.400 | -0.084 |
B2 | Boron diatomic | rBB | 1.590 | 1.509 | -0.081 |
B2 | Boron diatomic | rBB | 1.590 | 1.510 | -0.080 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.837 | 0.079 |
GaO | Gallium monoxide | rOGa | 1.743 | 1.665 | -0.078 |
GaO | Gallium monoxide | rOGa | 1.743 | 1.665 | -0.078 |
Ne2 | Neon diatomic | rNeNe | 3.100 | 3.178 | 0.078 |
PS | phosphorus sulfide | rPS | 1.900 | 1.825 | -0.075 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.394 | 0.074 |
B4H10 | Tetraborane(10) | rHB | 1.315 | 1.247 | -0.068 |
C2 | Carbon diatomic | rCC | 1.243 | 1.309 | 0.066 |
C2 | Carbon diatomic | rCC | 1.243 | 1.309 | 0.066 |
Li2+ | lithium diatomic cation | rLiLi | 3.112 | 3.046 | -0.066 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.157 | -0.063 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.157 | -0.063 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.157 | -0.063 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.157 | -0.063 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.157 | -0.063 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.157 | -0.063 |
C3H5 | Allyl radical | rCC | 1.428 | 1.366 | -0.062 |
BrO+ | Bromine monoxide cation | rOBr | 1.635 | 1.574 | -0.061 |
HCF | Fluoromethylene | rCH | 1.138 | 1.078 | -0.060 |
CP | Carbon monophosphide | rCP | 1.562 | 1.502 | -0.060 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.311 | 0.058 |
SiC | silicon monocarbide | rCSi | 1.722 | 1.665 | -0.057 |
SiC | silicon monocarbide | rCSi | 1.722 | 1.665 | -0.057 |
NCl | nitrogen monochloride | rNCl | 1.611 | 1.554 | -0.057 |
LiCl- | lithium chloride anion | rLiCl | 2.180 | 2.125 | -0.055 |
GaH | Gallium monohydride | rGaH | 1.663 | 1.608 | -0.055 |
GaH | Gallium monohydride | rGaH | 1.663 | 1.608 | -0.055 |
SiN | Silicon nitride | rSiN | 1.575 | 1.521 | -0.054 |
Ne2+ | Neon diatomic cation | rNeNe | 1.765 | 1.711 | -0.054 |
ScH | Scandium monohydride | rScH | 1.775 | 1.721 | -0.054 |
BH | Boron monohydride | rBH | 1.232 | 1.179 | -0.053 |
C4H8O2 | Ethyl acetate | rCO | 1.448 | 1.501 | 0.053 |
GeH2 | germylene | rGeH | 1.588 | 1.535 | -0.053 |
GeH2 | germylene | rGeH | 1.588 | 1.535 | -0.053 |
SiH2 | silicon dihydride | rSiH | 1.514 | 1.462 | -0.053 |
NaLi | lithium sodium | rLiNa | 2.889 | 2.837 | -0.052 |
NaLi | lithium sodium | rLiNa | 2.889 | 2.837 | -0.052 |
CN | Cyano radical | rCN | 1.172 | 1.121 | -0.050 |
CN | Cyano radical | rCN | 1.172 | 1.121 | -0.050 |
CN | Cyano radical | rCN | 1.172 | 1.121 | -0.050 |