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Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Calculated > Geometry > Calculated geometry > One type of bond |
3-21G | 3-21G* | 6-31G* | 6-311G* | Def2TZVPP | ||
---|---|---|---|---|---|---|
hartree fock | HF | 2.6412 1 |
2.4767 1 |
2.4919 1 |
2.4439 1 |
|
density functional | LSDA | 2.6372 1 |
2.4537 1 |
2.4840 1 |
||
BLYP | 2.7113 1 |
2.5267 1 |
2.5684 1 |
|||
B1B95 | 2.4643 1 |
2.4904 1 |
||||
B3LYP | 2.6786 1 |
2.4993 1 |
2.5317 1 |
2.4955 1 |
||
B3LYPultrafine | 2.6794 1 |
2.5001 1 |
2.5320 1 |
|||
B3PW91 | 2.6583 1 |
2.4771 1 |
2.5041 1 |
|||
mPW1PW91 | 2.6501 1 |
2.4705 1 |
2.4957 1 |
|||
M06-2X | 2.6457 1 |
2.4754 1 |
2.4931 1 |
|||
PBEPBE | 2.6797 1 |
2.4911 1 |
2.5255 1 |
2.4890 1 |
||
PBEPBEultrafine | 2.6803 1 |
2.4921 1 |
2.5260 1 |
|||
PBE1PBE | 2.4683 1 |
2.4935 1 |
||||
HSEh1PBE | 2.6554 1 |
2.4734 1 |
2.5006 1 |
|||
wB97X-D | 2.4464 1 |
|||||
B97D3 | 2.6878 1 |
|||||
3-21G | 3-21G* | 6-31G* | 6-311G* | Def2TZVPP | ||
Moller Plesset perturbation | MP2 | 2.6904 1 |
2.4904 1 |
2.5291 1 |
2.5151 1 |
2.4395 1 |
MP2=FULL | 2.6908 1 |
2.4891 1 |
2.5069 1 |
|||
MP4 | 2.7169 1 |
2.5075 1 |
2.5266 1 |
|||
Configuration interaction | CID | 2.7063 1 |
2.4935 1 |
2.4997 1 |
||
CISD | 2.7105 1 |
2.4945 1 |
2.5005 1 |
|||
3-21G | 3-21G* | 6-31G* | 6-311G* | Def2TZVPP | ||
Quadratic configuration interaction | QCISD | 2.7218 1 |
2.5053 1 |
2.5218 1 |
||
QCISD(T) | 2.7263 1 |
2.5113 1 |
2.5310 1 |
|||
Coupled Cluster | CCD | 2.7161 1 |
2.5031 1 |
2.5185 1 |
||
CCSD | 2.7215 1 |
2.5053 1 |
2.5215 1 |
|||
CCSD(T) | 2.7264 1 |
2.5113 1 |
2.5309 1 |
|||
CCSD(T)=FULL | 2.7266 1 |
2.5097 1 |
2.5330 1 |
|||
3-21G | 3-21G* | 6-31G* | 6-311G* | Def2TZVPP |
daug-cc-pVDZ | daug-cc-pVTZ | daug-cc-pVQZ | Sadlej_pVTZ | CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | ||
---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 2.5760 1 |
2.5760 1 |
2.6293 1 |
2.5947 1 |
||||||
density functional | LSDA | 2.6159 1 |
2.6159 1 |
2.6601 1 |
2.6298 1 |
||||||
BLYP | 2.6638 1 |
2.6638 1 |
2.7094 1 |
2.6781 1 |
|||||||
B1B95 | 2.6046 1 |
2.6045 1 |
2.6515 1 |
2.6188 1 |
|||||||
B3LYP | 2.6302 1 |
2.6302 1 |
2.6769 1 |
2.6453 1 |
|||||||
B3LYPultrafine | 2.6303 1 |
2.6303 1 |
2.6770 1 |
2.6453 1 |
|||||||
B3PW91 | 2.6088 1 |
2.6088 1 |
2.6562 1 |
2.6228 1 |
|||||||
mPW1PW91 | 2.5998 1 |
2.5998 1 |
2.6478 1 |
2.6141 1 |
|||||||
M06-2X | 2.5956 1 |
2.5956 1 |
2.6419 1 |
2.6117 1 |
|||||||
PBEPBE | 2.6313 1 |
2.6313 1 |
2.6763 1 |
2.6452 1 |
|||||||
PBEPBEultrafine | 2.6314 1 |
2.6314 1 |
2.6764 1 |
2.6452 1 |
|||||||
PBE1PBE | 2.5980 1 |
2.5980 1 |
2.6456 1 |
2.6124 1 |
|||||||
HSEh1PBE | 2.6024 1 |
2.6024 1 |
2.6496 1 |
2.6170 1 |
|||||||
Moller Plesset perturbation | MP2 | 2.6438 1 |
2.6438 1 |
2.6860 1 |
2.6577 1 |
||||||
MP2=FULL | 2.6438 1 |
2.6438 1 |
2.6860 1 |
2.6577 1 |
|||||||
MP4 | 2.6773 1 |
2.6773 1 |
2.7237 1 |
2.6959 1 |
|||||||
Configuration interaction | CID | 2.6691 1 |
2.6691 1 |
2.7171 1 |
2.6886 1 |
||||||
CISD | 2.6738 1 |
2.6738 1 |
2.7230 1 |
2.6940 1 |
|||||||
Quadratic configuration interaction | QCISD | 2.6825 1 |
2.6825 1 |
2.7313 1 |
2.7027 1 |
||||||
QCISD(T) | 2.6855 1 |
2.6855 1 |
2.7352 1 |
2.7067 1 |
|||||||
Coupled Cluster | CCD | 2.6764 1 |
2.6764 1 |
2.7242 1 |
2.6958 1 |
||||||
CCSD | 2.6821 1 |
2.6821 1 |
2.7311 1 |
2.7022 1 |
|||||||
CCSD(T) | 2.6856 1 |
2.6856 1 |
2.7354 1 |
2.7067 1 |
|||||||
CCSD(T)=FULL | 2.6856 1 |
2.6856 1 |
2.7354 1 |
2.7067 1 |