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 | 3.143 | 0.988 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.827 | 0.732 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.864 | 0.709 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.526 | 0.437 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.094 | -0.436 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.526 | 0.434 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.517 | 0.424 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.573 | 0.418 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.507 | 0.414 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.499 | 0.369 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.496 | 0.366 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.426 | 0.351 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.411 | 0.312 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.827 | 0.299 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.526 | -0.294 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.316 | 0.239 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.124 | 0.226 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.994 | -0.222 |
Si2H2 | disilyne | rSiH | 1.668 | 1.464 | -0.204 |
Si2H2 | disilyne | rSiH | 1.668 | 1.491 | -0.177 |
S3 | Sulfur trimer | rSS | 1.917 | 2.090 | 0.173 |
CaO | Calcium monoxide | rOCa | 1.822 | 1.686 | -0.137 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.219 | 0.122 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.219 | 0.122 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.104 | -0.109 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.104 | -0.109 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.181 | 0.102 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.181 | 0.102 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.119 | -0.096 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.131 | -0.085 |
SiP | Silicon monophosphide | rSiP | 2.078 | 2.002 | -0.075 |
GeF | Germanium monofluoride | rFGe | 1.745 | 1.816 | 0.071 |
NaLi | lithium sodium | rLiNa | 2.889 | 2.954 | 0.065 |
GeH3F | monofluorogermane | rGeF | 1.731 | 1.794 | 0.063 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.316 | 0.063 |
GaAs | Gallium arsenide | rGaAs | 2.530 | 2.588 | 0.058 |
GaCl | Gallium monochloride | rClGa | 2.202 | 2.255 | 0.054 |
GeF4 | Germanium tetrafluoride | rFGe | 1.670 | 1.723 | 0.053 |
Si2H2 | disilyne | rSiH | 1.668 | 1.720 | 0.052 |
HCF | Fluoromethylene | rCH | 1.138 | 1.087 | -0.051 |