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 | 2.0949 4 |
---|---|---|
PM3 | 2.1290 4 |
|
PM6 | 2.1347 4 |
|
composite | G2 | 2.1811 5 |
G3 | 2.1895 5 |
|
G3B3 | 2.2235 5 |
|
G4 | 2.2097 5 |
|
CBS-Q | 2.1669 5 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 6.8861 4 |
6.9372 4 |
2.5611 4 |
2.5180 4 |
2.0353 1 |
2.1741 4 |
|||
ROHF | 2.0445 1 |
2.0401 1 |
||||||||
density functional | LSDA | 2.0345 1 |
||||||||
BLYP | 2.0838 1 |
2.0774 1 |
||||||||
B1B95 | 2.0271 1 |
2.0218 1 |
||||||||
B3LYP | 2.3567 4 |
2.3572 4 |
2.3974 4 |
2.3651 4 |
2.0537 1 |
2.2066 4 |
||||
B3LYPultrafine | 2.0537 1 |
2.0479 1 |
||||||||
B3PW91 | 2.0376 1 |
2.0322 1 |
||||||||
mPW1PW91 | 2.0316 1 |
2.0265 1 |
||||||||
M06-2X | 2.0310 1 |
2.0262 1 |
||||||||
PBEPBE | 2.0581 1 |
2.2068 4 |
||||||||
PBEPBEultrafine | 2.0581 1 |
2.0522 1 |
||||||||
PBE1PBE | 2.0303 1 |
2.0252 1 |
||||||||
HSEh1PBE | 2.0327 1 |
2.0275 1 |
||||||||
TPSSh | 2.0429 1 |
2.0376 1 |
||||||||
wB97X-D | 2.1796 1 |
2.1820 1 |
2.2206 1 |
2.1873 1 |
2.0272 1 |
2.0223 1 |
||||
B97D3 | 2.0623 1 |
2.0551 1 |
||||||||
Moller Plesset perturbation | MP2 | 2.3554 4 |
2.3562 4 |
2.3921 4 |
2.3653 4 |
2.0168 1 |
2.1610 4 |
|||
MP2=FULL | 2.0138 1 |
2.0118 1 |
||||||||
ROMP2 | 2.0086 1 |
2.0052 1 |
||||||||
MP3 | 2.0254 1 |
|||||||||
MP3=FULL | 2.0228 1 |
|||||||||
MP4 | 2.0350 1 |
|||||||||
MP4=FULL | 2.0320 1 |
|||||||||
B2PLYP | 2.0454 1 |
2.0402 1 |
||||||||
B2PLYP=FULL | 2.0444 1 |
2.0398 1 |
||||||||
B2PLYP=FULLultrafine | 2.0444 1 |
2.0398 1 |
||||||||
Configuration interaction | CID | 2.0224 1 |
2.0168 1 |
|||||||
CISD | 2.0256 1 |
2.0203 1 |
||||||||
Quadratic configuration interaction | QCISD | 2.0498 1 |
2.0442 1 |
|||||||
QCISD(T) | 2.0544 1 |
2.0495 1 |
||||||||
QCISD(T)=FULL | 2.0513 1 |
2.0475 1 |
||||||||
Coupled Cluster | CCD | 2.0262 1 |
2.0219 1 |
|||||||
CCSD | 2.0402 1 |
2.0352 1 |
||||||||
CCSD=FULL | 2.0368 1 |
2.0336 1 |
||||||||
CCSD(T) | 2.0488 1 |
2.0432 1 |
||||||||
CCSD(T)=FULL | 2.0453 1 |
2.0417 1 |