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 | |||
S4 | Sulfur tetramer | rSS | 2.155 | 3.021 | 0.866 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.931 | 0.776 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.854 | 0.759 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.643 | 0.488 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.537 | 0.448 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.537 | 0.445 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.526 | 0.433 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.514 | 0.421 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.508 | 0.378 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.441 | 0.366 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.854 | 0.326 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.537 | -0.283 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.177 | 0.279 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.335 | 0.258 |
Si2H2 | disilyne | rSiH | 1.668 | 1.474 | -0.194 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.022 | -0.193 |
Si2H2 | disilyne | rSiH | 1.668 | 1.503 | -0.165 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.922 | 0.164 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.234 | 0.137 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.234 | 0.137 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.203 | 0.124 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.121 | -0.091 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.121 | -0.091 |
OClO | Chlorine dioxide | rClO | 1.470 | 1.560 | 0.090 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.340 | 0.087 |
NaLi | lithium sodium | rLiNa | 2.889 | 2.968 | 0.079 |
Cl2 | Chlorine diatomic | rClCl | 1.988 | 2.063 | 0.075 |
CH3SSH | Hydrogen methyl disulfide | rSS | 2.038 | 2.112 | 0.074 |
SO | Sulfur monoxide | rSO | 1.481 | 1.555 | 0.074 |
SO | Sulfur monoxide | rSO | 1.481 | 1.555 | 0.074 |
HSiCl | Chlorosilylene | rSiCl | 2.067 | 2.139 | 0.072 |
SiCl | Clorosilylidyne | rSiCl | 2.061 | 2.132 | 0.071 |
Si2H2 | disilyne | rSiH | 1.668 | 1.739 | 0.071 |
Br2 | Bromine diatomic | rBrBr | 2.281 | 2.351 | 0.070 |
GaAs | Gallium arsenide | rGaAs | 2.530 | 2.600 | 0.070 |
NH2SH | Thiohydroxylamine | rNS | 1.705 | 1.775 | 0.070 |
NH2SH | Thiohydroxylamine | rNS | 1.705 | 1.775 | 0.070 |
PF2 | Phosphorus difluoride | rPF | 1.579 | 1.649 | 0.070 |
SSO | Disulfur monoxide | rSS | 1.884 | 1.953 | 0.069 |
BrCl | Bromine monochloride | rClBr | 2.136 | 2.204 | 0.068 |
LiBr | Lithium Bromide | rLiBr | 2.170 | 2.237 | 0.067 |
SFCl | Sulfur chloride fluoride | rSCl | 1.994 | 2.061 | 0.067 |
SSO | Disulfur monoxide | rSO | 1.456 | 1.523 | 0.067 |
SiF2 | Silicon difluoride | rFSi | 1.590 | 1.657 | 0.067 |
SO2 | Sulfur dioxide | rSO | 1.432 | 1.498 | 0.066 |
GaBr | Gallium monobromide | rGaBr | 2.352 | 2.419 | 0.066 |
SF2 | sulfur difluoride | rSF | 1.587 | 1.653 | 0.066 |
SF4 | Sulfur tetrafluoride | rSF | 1.545 | 1.609 | 0.064 |
SF | Monosulfur monofluoride | rSF | 1.599 | 1.663 | 0.064 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.152 | -0.064 |
GaCl | Gallium monochloride | rClGa | 2.202 | 2.265 | 0.064 |
S3 | Sulfur trimer | rSS | 1.917 | 1.980 | 0.063 |
SFCl | Sulfur chloride fluoride | rFS | 1.606 | 1.669 | 0.063 |
AlNC | Aluminum isocyanide | rAlN | 1.855 | 1.917 | 0.063 |
SO3 | Sulfur trioxide | rSO | 1.418 | 1.479 | 0.062 |
SiH2F2 | difluorosilane | rSiF | 1.576 | 1.638 | 0.062 |
SiH3F | monofluorosilane | rSiF | 1.595 | 1.656 | 0.062 |
GeCl | Germanium monochloride | rClGe | 2.164 | 2.225 | 0.061 |
HSiBr | monobromosilylene | rSiBr | 2.237 | 2.297 | 0.060 |
SO | Sulfur monoxide | rSO | 1.481 | 1.540 | 0.059 |
SO | Sulfur monoxide | rSO | 1.481 | 1.540 | 0.059 |
SiHF3 | trifluorosilane | rSiF | 1.563 | 1.621 | 0.058 |
LiCl | lithium chloride | rLiCl | 2.021 | 2.078 | 0.058 |
BrO+ | Bromine monoxide cation | rOBr | 1.635 | 1.692 | 0.057 |
S2 | Sulfur diatomic | rSS | 1.889 | 1.946 | 0.057 |
SF4 | Sulfur tetrafluoride | rSF | 1.646 | 1.702 | 0.056 |
SiO | Silicon monoxide | rSiO | 1.510 | 1.566 | 0.056 |
NH2SH | Thiohydroxylamine | rNS | 1.719 | 1.775 | 0.056 |
NH2SH | Thiohydroxylamine | rNS | 1.719 | 1.775 | 0.056 |
SiH3Cl | chlorosilane | rSiCl | 2.051 | 2.106 | 0.056 |
HCO | Formyl radical | rCH | 1.080 | 1.135 | 0.055 |
S4 | Sulfur tetramer | rSS | 1.898 | 1.953 | 0.055 |
SO | Sulfur monoxide | rOS | 1.500 | 1.555 | 0.055 |
SO | Sulfur monoxide | rOS | 1.500 | 1.555 | 0.055 |
GaAs | Gallium arsenide | rGaAs | 2.530 | 2.584 | 0.054 |
BrO | Bromine monoxide | rOBr | 1.718 | 1.772 | 0.054 |
SiS | silicon monosulfide | rSiS | 1.929 | 1.983 | 0.053 |
SiSe | Silicon Monoselenide | rSiSe | 2.058 | 2.111 | 0.053 |
HN3 | hydrogen azide | rNH | 0.975 | 1.028 | 0.053 |
AlF | Aluminum monofluoride | rAlF | 1.654 | 1.705 | 0.050 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.266 | 0.050 |