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 | 2.925 | 0.770 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.853 | 0.758 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.710 | 0.555 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.710 | 0.555 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.536 | 0.447 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.536 | 0.444 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.525 | 0.432 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.507 | 0.377 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.853 | 0.325 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.536 | -0.284 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.175 | 0.277 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.331 | 0.255 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.351 | 0.099 |
S4 | Sulfur tetramer | rSS | 1.898 | 1.985 | 0.087 |
S4 | Sulfur tetramer | rSS | 1.898 | 1.985 | 0.087 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.129 | -0.083 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.129 | -0.083 |
SO+ | sulfur monoxide cation | rOS | 1.424 | 1.506 | 0.082 |
SeO2 | Selenium dioxide | rSeO | 1.607 | 1.685 | 0.078 |
SO3 | Sulfur trioxide | rSO | 1.418 | 1.493 | 0.076 |
PF2 | Phosphorus difluoride | rPF | 1.579 | 1.655 | 0.075 |
Cl2 | Chlorine diatomic | rClCl | 1.988 | 2.060 | 0.072 |
SF2 | sulfur difluoride | rSF | 1.587 | 1.659 | 0.072 |
CH3SSH | Hydrogen methyl disulfide | rSS | 2.038 | 2.110 | 0.072 |
SFCl | Sulfur chloride fluoride | rFS | 1.606 | 1.675 | 0.069 |
HOSH | hydrogen thioperoxide | rSO | 1.662 | 1.729 | 0.067 |
S3 | Sulfur trimer | rSS | 1.917 | 1.984 | 0.067 |
LiBr | Lithium Bromide | rLiBr | 2.170 | 2.237 | 0.067 |
Br2 | Bromine diatomic | rBrBr | 2.281 | 2.347 | 0.066 |
SiH2F2 | difluorosilane | rSiF | 1.576 | 1.642 | 0.066 |
SFCl | Sulfur chloride fluoride | rSCl | 1.994 | 2.060 | 0.066 |
BrCl | Bromine monochloride | rClBr | 2.136 | 2.201 | 0.065 |
SiHF3 | trifluorosilane | rSiF | 1.563 | 1.625 | 0.062 |
SiSe | Silicon Monoselenide | rSiSe | 2.058 | 2.119 | 0.061 |
S2 | Sulfur diatomic | rSS | 1.889 | 1.949 | 0.060 |
SiBr+ | Silicon monobromide cation | rSiBr | 2.095 | 2.154 | 0.058 |
LiCl | lithium chloride | rLiCl | 2.021 | 2.078 | 0.058 |
SiH3Cl | chlorosilane | rSiCl | 2.051 | 2.105 | 0.055 |