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 | 1.8894 1 |
---|---|---|
PM6 | 1.8780 3 |
STO-3G | 3-21G | 3-21G* | 6-31G* | 6-311G* | ||
---|---|---|---|---|---|---|
hartree fock | HF | 1.9773 3 |
1.9157 4 |
1.9036 4 |
1.9247 1 |
|
density functional | LSDA | 1.9861 1 |
1.9308 1 |
1.9509 1 |
||
BLYP | 2.1243 3 |
2.0373 4 |
1.9696 4 |
1.9996 1 |
||
B1B95 | 2.0607 3 |
1.9377 4 |
1.9265 4 |
1.9519 1 |
||
B3LYP | 2.0785 3 |
1.9910 4 |
1.9431 4 |
1.9708 1 |
||
B3LYPultrafine | 1.9910 4 |
1.9495 1 |
1.9739 1 |
|||
B3PW91 | 2.0776 3 |
1.9822 4 |
1.9368 4 |
1.9616 1 |
||
mPW1PW91 | 2.0670 3 |
1.9723 4 |
1.9307 4 |
1.9552 1 |
||
M06-2X | 2.0295 3 |
1.9522 4 |
1.9215 4 |
1.9544 1 |
||
PBEPBE | 2.1158 3 |
2.0192 4 |
1.9564 4 |
1.9837 1 |
||
PBEPBEultrafine | 2.0193 4 |
1.9588 1 |
1.9875 1 |
|||
PBE1PBE | 2.0660 3 |
1.9410 4 |
1.9297 4 |
1.9546 1 |
||
HSEh1PBE | 2.0675 3 |
1.9749 4 |
1.9324 4 |
1.9577 1 |
||
TPSSh | 2.0909 3 |
1.9879 3 |
1.9383 3 |
|||
wB97X-D | 2.0648 3 |
1.9670 3 |
1.9322 4 |
|||
B97D3 | 2.1190 3 |
2.0198 4 |
1.9561 3 |
|||
STO-3G | 3-21G | 3-21G* | 6-31G* | 6-311G* | ||
Moller Plesset perturbation | MP2 | 2.0709 3 |
1.9660 4 |
1.9372 4 |
1.9367 1 |
1.9731 1 |
MP2=FULL | 2.0540 4 |
1.9654 4 |
1.9369 4 |
1.9686 1 |
||
MP4 | 1.9986 1 |
1.9589 1 |
1.9798 1 |
|||
B2PLYP | 2.0743 3 |
1.9796 4 |
1.9393 4 |
1.9696 1 |
||
B2PLYP=FULL | 2.0743 3 |
1.9794 4 |
1.9360 3 |
|||
B2PLYP=FULLultrafine | 2.0743 3 |
1.9749 3 |
1.9360 3 |
|||
Configuration interaction | CID | 1.9474 4 |
1.9250 4 |
1.9490 1 |
||
CISD | 1.9507 4 |
1.9269 4 |
1.9517 1 |
|||
STO-3G | 3-21G | 3-21G* | 6-31G* | 6-311G* | ||
Quadratic configuration interaction | QCISD | 1.9676 4 |
1.9401 4 |
1.9704 1 |
||
QCISD(T) | 2.0040 1 |
1.9616 1 |
1.9785 1 |
|||
Coupled Cluster | CCD | 1.9591 4 |
1.9337 4 |
1.9618 1 |
||
CCSD | 1.9959 1 |
1.9546 1 |
1.9681 1 |
|||
CCSD(T) | 2.0045 1 |
1.9616 1 |
1.9786 1 |
|||
CCSD(T)=FULL | 2.0037 1 |
1.9612 1 |
1.9789 1 |
|||
STO-3G | 3-21G | 3-21G* | 6-31G* | 6-311G* |