Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Calculated geometry > One type of bond |
semi-empirical | AM1 | 2.8392 1 |
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PM3 | 2.3819 1 |
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PM6 | 2.0153 3 |
|
composite | G2 | 2.2117 1 |
G3 | 2.2117 1 |
|
G3B3 | 2.2009 2 |
|
G4 | 2.2078 3 |
|
CBS-Q | 2.2117 1 |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 2.1073 2 |
2.3044 3 |
2.2042 3 |
2.3377 3 |
2.2058 3 |
2.2058 3 |
2.2083 3 |
2.2062 3 |
2.2063 3 |
2.1925 3 |
2.1344 1 |
2.2571 3 |
2.2039 3 |
2.2221 2 |
2.1927 3 |
2.2433 2 |
2.1970 3 |
2.1939 3 |
2.1376 1 |
2.1967 3 |
ROHF | 2.2516 1 |
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density functional | LSDA | 2.0531 3 |
2.2183 3 |
2.1998 3 |
2.2579 3 |
2.2016 3 |
2.2016 3 |
2.2035 3 |
2.2011 3 |
2.2011 3 |
2.1859 3 |
2.2030 3 |
2.1876 3 |
2.2004 1 |
2.2108 3 |
2.2188 2 |
2.2010 1 |
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BLYP | 2.1280 2 |
2.2984 3 |
2.2387 3 |
2.3018 3 |
2.2063 3 |
2.2446 3 |
2.2475 3 |
2.2464 3 |
2.2465 3 |
2.2294 3 |
2.2754 2 |
2.2635 2 |
2.1891 1 |
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B1B95 | 2.0628 3 |
2.2098 3 |
2.2706 3 |
2.2104 3 |
2.2111 3 |
2.2125 3 |
2.2113 3 |
2.2113 3 |
2.1978 3 |
2.2121 3 |
2.1976 3 |
2.2260 2 |
2.2191 3 |
2.2294 2 |
2.2259 2 |
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B3LYP | 2.0758 3 |
2.2820 3 |
2.2193 3 |
2.2839 3 |
2.2236 3 |
2.2236 3 |
2.2260 3 |
2.2249 3 |
2.2558 2 |
2.2091 3 |
2.1492 1 |
2.2492 3 |
2.2231 3 |
2.2114 3 |
2.2095 3 |
2.2631 2 |
2.2135 3 |
2.2099 3 |
2.1502 1 |
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B3LYPultrafine | 2.2238 3 |
2.2107 3 |
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B3PW91 | 2.1056 2 |
2.2786 3 |
2.2153 3 |
2.2754 3 |
2.2143 3 |
2.2143 3 |
2.2158 3 |
2.2144 3 |
2.2447 2 |
2.2006 3 |
2.2454 2 |
2.2316 2 |
2.1615 1 |
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mPW1PW91 | 2.0677 3 |
2.2751 3 |
2.2417 2 |
2.2716 3 |
2.2098 3 |
2.2098 3 |
2.2113 3 |
2.2100 3 |
2.2099 3 |
2.1964 3 |
2.2405 2 |
2.2272 2 |
2.1574 1 |
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M06-2X | 2.1948 3 |
2.2037 3 |
2.1931 3 |
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PBEPBE | 2.1137 2 |
2.2905 3 |
2.2613 2 |
2.3251 2 |
2.2307 3 |
2.2307 3 |
2.2326 3 |
2.2315 3 |
2.2315 3 |
2.2163 3 |
2.1547 1 |
2.2318 3 |
2.2179 3 |
2.2466 2 |
2.2470 2 |
2.1560 1 |
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PBEPBEultrafine | 2.1683 1 |
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PBE1PBE | 2.2105 3 |
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HSEh1PBE | 2.2769 3 |
2.2123 3 |
2.2138 3 |
2.1999 3 |
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TPSSh | 2.1941 3 |
2.1948 3 |
2.1851 3 |
2.1861 3 |
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wB97X-D | 2.1875 3 |
2.1841 3 |
2.1854 3 |
2.1848 3 |
2.1951 3 |
2.1854 3 |
2.1755 3 |
2.1768 3 |
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B97D3 | 2.2450 3 |
2.2059 3 |
2.2072 3 |
2.2070 3 |
2.1977 3 |
2.2686 3 |
2.1990 3 |
2.2344 3 |
2.2343 3 |
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STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 2.0905 2 |
2.2746 3 |
2.2082 3 |
2.2709 3 |
2.1913 3 |
2.2090 3 |
2.2124 3 |
2.1930 3 |
2.2123 3 |
2.2059 3 |
2.2310 3 |
2.2188 3 |
2.2341 2 |
2.2047 3 |
2.2394 3 |
2.2140 3 |
2.2004 2 |
2.1544 1 |
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MP2=FULL | 2.0908 2 |
2.2756 3 |
2.2318 2 |
2.2959 2 |
2.2069 3 |
2.2069 3 |
2.2101 3 |
2.2122 3 |
2.2378 2 |
2.2224 2 |
2.2444 2 |
2.2195 2 |
2.1899 3 |
2.1832 1 |
2.2173 2 |
2.1415 1 |
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MP3 | 2.2100 3 |
2.1909 3 |
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MP3=FULL | 2.1893 3 |
2.1909 3 |
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MP4 | 2.3127 2 |
2.2217 3 |
2.1741 1 |
2.2481 2 |
2.2169 3 |
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B2PLYP | 2.2175 3 |
2.1882 3 |
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B2PLYP=FULLultrafine | 2.2167 3 |
2.2207 3 |
2.2048 3 |
2.2081 3 |
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Configuration interaction | CID | 2.3118 2 |
2.2314 2 |
2.3100 2 |
2.2087 3 |
2.2104 3 |
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CISD | 2.3343 2 |
2.2361 2 |
2.3395 2 |
2.2131 3 |
2.2396 2 |
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STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 2.3289 3 |
2.2454 2 |
2.3635 2 |
2.2242 3 |
2.2480 2 |
2.2263 3 |
2.2248 3 |
2.2249 3 |
2.2367 2 |
2.2331 3 |
2.2138 3 |
2.1649 1 |
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QCISD(T) | 2.2285 3 |
2.1793 1 |
2.2641 2 |
2.2439 2 |
2.2832 2 |
2.2501 2 |
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Coupled Cluster | CCD | 2.3134 2 |
2.2339 2 |
2.3117 2 |
2.2132 3 |
2.2362 2 |
2.2397 2 |
2.2149 3 |
2.2383 2 |
2.2303 2 |
2.2229 3 |
2.2318 2 |
2.2671 2 |
2.2371 2 |
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CCSD | 2.2193 3 |
2.1720 1 |
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CCSD(T) | 2.2548 1 |
2.1747 1 |
2.1747 1 |
2.1768 1 |
2.1757 1 |
2.1757 1 |
2.1675 1 |
2.2357 3 |
2.2177 3 |
2.2547 3 |
2.2234 3 |
2.1674 1 |
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STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 2.3778 2 |
2.2101 3 |
2.3786 3 |
2.2088 3 |
2.2630 3 |
2.3415 3 |
2.1787 3 |
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density functional | B1B95 | 2.1698 1 |
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B3LYP | 2.2976 3 |
2.2319 3 |
2.2974 3 |
2.2322 3 |
2.2722 3 |
2.2864 3 |
2.1857 3 |
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PBEPBE | 2.1897 3 |
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Moller Plesset perturbation | MP2 | 2.2872 3 |
2.2287 3 |
2.2740 3 |
2.2162 3 |
2.2722 3 |
2.2698 3 |
2.1886 3 |