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 | 1.8882 58 |
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PM3 | 1.8785 63 |
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PM6 | 1.9173 68 |
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composite | G2 | 1.9076 77 |
G3 | 1.9109 77 |
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G3B3 | 1.9379 83 |
|
G3MP2 | 1.9244 10 |
|
G4 | 1.9225 73 |
|
CBS-Q | 1.8986 77 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1.9555 76 |
1.7335 2 |
1.9553 76 |
1.7314 2 |
1.9709 76 |
1.9543 76 |
1.9069 32 |
1.9036 77 |
|
ROHF | 1.8983 14 |
1.8725 15 |
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density functional | LSDA | 1.8941 32 |
1.8967 10 |
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BLYP | 1.9549 32 |
1.9479 47 |
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B1B95 | 1.9771 14 |
1.9522 1 |
1.9576 1 |
1.9504 1 |
1.9028 32 |
1.8975 47 |
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B3LYP | 1.9879 76 |
1.7378 2 |
1.9876 75 |
1.7356 2 |
1.9917 76 |
1.9784 76 |
1.9279 32 |
1.9235 77 |
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B3LYPultrafine | 1.9279 32 |
1.9221 47 |
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B3PW91 | 1.9124 32 |
1.9072 47 |
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mPW1PW91 | 1.9068 32 |
1.9018 47 |
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M06-2X | 1.9088 32 |
1.9040 47 |
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PBEPBE | 1.9275 32 |
1.8565 1 |
1.9230 77 |
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PBEPBEultrafine | 1.9275 32 |
1.9213 47 |
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PBE1PBE | 1.9047 32 |
1.9000 47 |
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HSEh1PBE | 1.9074 32 |
1.9023 47 |
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TPSSh | 1.9204 32 |
1.9149 47 |
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wB97X-D | 1.9590 56 |
1.7247 2 |
1.9584 56 |
1.7218 2 |
1.9637 56 |
1.9504 56 |
1.9079 32 |
1.9032 47 |
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B97D3 | 1.9379 32 |
1.9307 47 |
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Moller Plesset perturbation | MP2 | 1.9882 76 |
1.7264 2 |
1.9864 76 |
1.7232 2 |
1.9971 76 |
1.9832 76 |
1.8941 32 |
1.8923 77 |
|
MP2=FULL | 1.8890 32 |
1.8894 47 |
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ROMP2 | 1.8516 8 |
1.8187 10 |
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MP3 | 1.9009 32 |
1.8967 44 |
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MP3=FULL | 1.8766 15 |
1.8801 27 |
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MP4 | 1.9012 27 |
1.8798 25 |
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MP4=FULL | 1.8960 27 |
1.8882 31 |
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B2PLYP | 1.9150 32 |
1.9107 47 |
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B2PLYP=FULL | 1.9135 32 |
1.9098 47 |
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B2PLYP=FULLultrafine | 1.9135 32 |
1.9098 47 |
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Configuration interaction | CID | 1.8907 32 |
1.8853 43 |
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CISD | 1.8913 32 |
1.8881 46 |
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Quadratic configuration interaction | QCISD | 1.9032 32 |
1.9005 46 |
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QCISD(T) | 1.9081 32 |
1.8991 36 |
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QCISD(T)=FULL | 1.9020 31 |
1.8932 34 |
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QCISD(TQ) | 1.8246 1 |
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Coupled Cluster | CCD | 1.9003 32 |
1.8978 46 |
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CCSD | 1.9022 32 |
1.8976 44 |
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CCSD=FULL | 1.8971 32 |
1.8967 46 |
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CCSD(T) | 1.9064 31 |
1.8478 1 |
1.8957 34 |
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CCSD(T)=FULL | 1.9024 32 |
1.8954 36 |