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 | PM3 | 1.7393 5 |
---|---|---|
PM6 | 1.7367 5 |
|
composite | G2 | 1.7156 5 |
G3 | 1.7126 5 |
|
G3B3 | 1.7416 5 |
|
G4 | 1.7373 5 |
|
CBS-Q | 1.7330 5 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1.7368 5 |
1.7371 5 |
1.6916 5 |
1.7573 5 |
1.7166 4 |
1.7124 5 |
|||
ROHF | 1.7640 1 |
1.7664 1 |
||||||||
density functional | LSDA | 1.7275 4 |
||||||||
BLYP | 1.7700 4 |
1.7727 4 |
||||||||
B1B95 | 1.7352 4 |
1.7387 4 |
||||||||
B3LYP | 1.7678 5 |
1.7690 5 |
1.7175 5 |
1.7767 5 |
1.7473 4 |
1.7448 5 |
||||
B3LYPultrafine | 1.7473 4 |
1.7506 4 |
||||||||
B3PW91 | 1.7406 4 |
1.7439 4 |
||||||||
mPW1PW91 | 1.7359 4 |
1.7394 4 |
||||||||
M06-2X | 1.7369 4 |
1.7408 4 |
||||||||
PBEPBE | 1.7592 4 |
1.7559 5 |
||||||||
PBEPBEultrafine | 1.7592 4 |
1.7624 4 |
||||||||
PBE1PBE | 1.7361 4 |
1.7397 4 |
||||||||
HSEh1PBE | 1.7368 4 |
1.7404 4 |
||||||||
TPSSh | 1.7441 4 |
1.7473 4 |
||||||||
wB97X-D | 1.7565 5 |
1.7575 5 |
1.7117 5 |
1.7714 5 |
1.7380 4 |
1.7410 4 |
||||
B97D3 | 1.7574 4 |
1.7594 4 |
||||||||
Moller Plesset perturbation | MP2 | 1.7589 5 |
1.7589 5 |
1.7256 5 |
1.7818 5 |
1.7350 4 |
1.7303 5 |
|||
MP2=FULL | 1.7306 4 |
1.7397 4 |
||||||||
ROMP2 | 1.7769 1 |
1.7811 1 |
||||||||
MP3 | 1.7253 4 |
|||||||||
MP3=FULL | 1.7217 4 |
|||||||||
MP4 | 1.7372 4 |
|||||||||
MP4=FULL | 1.7322 4 |
|||||||||
B2PLYP | 1.7411 4 |
1.7453 4 |
||||||||
B2PLYP=FULL | 1.7395 4 |
1.7454 4 |
||||||||
B2PLYP=FULLultrafine | 1.7395 4 |
1.7454 4 |
||||||||
Configuration interaction | CID | 1.7209 4 |
1.7251 4 |
|||||||
CISD | 1.7214 4 |
1.7255 4 |
||||||||
Quadratic configuration interaction | QCISD | 1.7309 4 |
1.7357 4 |
|||||||
QCISD(T) | 1.7339 4 |
1.7392 4 |
||||||||
QCISD(T)=FULL | 1.7298 4 |
1.7397 4 |
||||||||
Coupled Cluster | CCD | 1.7278 4 |
1.7323 4 |
|||||||
CCSD | 1.7295 4 |
1.7341 4 |
||||||||
CCSD=FULL | 1.7257 4 |
1.7346 4 |
||||||||
CCSD(T) | 1.7332 4 |
1.7383 4 |
||||||||
CCSD(T)=FULL | 1.7291 4 |
1.7389 4 |