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 | 4.192 | 3.107 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.390 | 2.303 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 2.232 | -0.846 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 2.237 | -0.842 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.242 | 0.766 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.821 | 0.734 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.813 | 0.718 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.809 | 0.714 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.767 | 0.669 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.819 | 0.664 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.749 | 0.651 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 1.995 | -0.465 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.015 | -0.435 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.015 | -0.435 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.015 | -0.435 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.015 | -0.435 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.084 | -0.431 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.500 | 0.430 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.513 | 0.424 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.512 | 0.423 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.513 | 0.421 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.512 | 0.420 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.574 | 0.419 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.573 | 0.418 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.505 | 0.412 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.493 | 0.400 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.019 | -0.381 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.019 | -0.381 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.019 | -0.381 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.484 | 0.354 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.481 | 0.351 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.405 | 0.330 |
NaH | sodium hydride | rNaH | 1.887 | 1.567 | -0.319 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.512 | -0.308 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.513 | -0.307 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.405 | 0.295 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.405 | 0.295 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.405 | 0.295 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.405 | 0.295 |
ONNO | NO dimer | rNN | 2.236 | 1.948 | -0.288 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.813 | 0.285 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.809 | 0.281 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 4.167 | 0.277 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.967 | -0.249 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.154 | -0.246 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.154 | -0.246 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.154 | -0.246 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.154 | -0.246 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.154 | -0.246 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.154 | -0.246 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.019 | -0.241 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.019 | -0.241 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.019 | -0.241 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.015 | -0.235 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.015 | -0.235 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.015 | -0.235 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.015 | -0.235 |
Si2H2 | disilyne | rSiH | 1.668 | 1.440 | -0.228 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.015 | -0.225 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.015 | -0.225 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.015 | -0.225 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.015 | -0.225 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.300 | 0.223 |
B2 | Boron diatomic | rBB | 1.590 | 1.369 | -0.221 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.503 | 0.203 |
Si2H2 | disilyne | rSiH | 1.668 | 1.467 | -0.201 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.019 | -0.201 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.019 | -0.201 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.019 | -0.201 |
NaO | sodium monoxide | rONa | 2.052 | 1.852 | -0.199 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.097 | 0.199 |
NaF | sodium fluoride | rNaF | 1.926 | 1.743 | -0.183 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.405 | 0.165 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.405 | 0.165 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.405 | 0.165 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.405 | 0.165 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.405 | 0.155 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.405 | 0.155 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.405 | 0.155 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.405 | 0.155 |
S3 | Sulfur trimer | rSS | 1.917 | 2.069 | 0.152 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 2.609 | 0.149 |
FO | Oxygen monofluoride | rFO | 1.354 | 1.499 | 0.145 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.082 | -0.133 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.211 | 0.113 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.211 | 0.113 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.105 | -0.111 |
GaCl3 | Gallium trichloride | rClGa | 2.180 | 2.071 | -0.109 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.154 | -0.106 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.154 | -0.106 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.154 | -0.106 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.154 | -0.106 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.154 | -0.106 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.154 | -0.106 |
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 |
VO | Vanadium monoxide | rVO | 1.589 | 1.489 | -0.101 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.015 | -0.095 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.015 | -0.095 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.015 | -0.095 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.015 | -0.095 |
GaO | Gallium monoxide | rOGa | 1.743 | 1.648 | -0.095 |
GaO | Gallium monoxide | rOGa | 1.743 | 1.649 | -0.094 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.985 | -0.092 |
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 |
Ne2 | Neon diatomic | rNeNe | 3.100 | 3.174 | 0.074 |
GaH | Gallium monohydride | rGaH | 1.663 | 1.589 | -0.074 |
GaH | Gallium monohydride | rGaH | 1.663 | 1.589 | -0.074 |
NaCl | Sodium Chloride | rNaCl | 2.361 | 2.290 | -0.071 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.390 | 0.070 |
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 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.154 | -0.066 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.154 | -0.066 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.154 | -0.066 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.154 | -0.066 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.154 | -0.066 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.154 | -0.066 |
GeH2 | germylene | rGeH | 1.588 | 1.523 | -0.065 |
GeH2 | germylene | rGeH | 1.588 | 1.523 | -0.065 |
NaS | Sodium sulfide | rNaS | 2.489 | 2.425 | -0.064 |
BrO+ | Bromine monoxide cation | rOBr | 1.635 | 1.572 | -0.063 |
C3H5 | Allyl radical | rCC | 1.428 | 1.367 | -0.061 |
Li2+ | lithium diatomic cation | rLiLi | 3.112 | 3.051 | -0.061 |
HCF | Fluoromethylene | rCH | 1.138 | 1.078 | -0.060 |
GeH | germylidene | rGeH | 1.588 | 1.529 | -0.059 |
GeH | germylidene | rGeH | 1.588 | 1.529 | -0.059 |
SiC | silicon monocarbide | rCSi | 1.722 | 1.663 | -0.059 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.311 | 0.058 |
ScH | Scandium monohydride | rScH | 1.775 | 1.718 | -0.057 |
Ne2+ | Neon diatomic cation | rNeNe | 1.765 | 1.709 | -0.056 |
AsH | Arsenic monohydride | rAsH | 1.535 | 1.480 | -0.055 |
SiH2 | silicon dihydride | rSiH | 1.514 | 1.459 | -0.055 |
AlH+ | aluminum monohydride cation | rAlH | 1.602 | 1.547 | -0.055 |
BH | Boron monohydride | rBH | 1.232 | 1.179 | -0.054 |
AsH | Arsenic monohydride | rAsH | 1.535 | 1.481 | -0.053 |
AsH | Arsenic monohydride | rAsH | 1.535 | 1.481 | -0.053 |
C4H8O2 | Ethyl acetate | rCO | 1.448 | 1.501 | 0.053 |
SiC | silicon monocarbide | rCSi | 1.722 | 1.670 | -0.052 |
SiC | silicon monocarbide | rCSi | 1.722 | 1.670 | -0.052 |
CN | Cyano radical | rCN | 1.172 | 1.121 | -0.050 |
CN | Cyano radical | rCN | 1.172 | 1.121 | -0.050 |