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 | |||
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.825 | 0.730 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.859 | 0.704 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.091 | -0.439 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.524 | 0.435 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.524 | 0.432 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.515 | 0.422 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.503 | 0.410 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.550 | 0.395 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.496 | 0.366 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.411 | 0.312 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.825 | 0.297 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.524 | -0.296 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.031 | 0.273 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.316 | 0.240 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.986 | -0.229 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.120 | 0.222 |
Si2H2 | disilyne | rSiH | 1.668 | 1.460 | -0.208 |
Si2H2 | disilyne | rSiH | 1.668 | 1.486 | -0.182 |
S3 | Sulfur trimer | rSS | 1.917 | 2.088 | 0.171 |
CaO | Calcium monoxide | rOCa | 1.822 | 1.656 | -0.166 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.218 | 0.121 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.218 | 0.121 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.113 | -0.102 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.124 | -0.092 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.999 | -0.078 |
GaCl3 | Gallium trichloride | rClGa | 2.180 | 2.117 | -0.063 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.315 | 0.062 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.375 | 0.057 |
HCF | Fluoromethylene | rCH | 1.138 | 1.084 | -0.054 |