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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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Experimental bond length is 1.575 Å
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semi-empirical | AM1 | 1.524 |
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PM3 | 1.526 | |
PM6 | 1.542 | |
composite | G2 | 1.557 |
G3 | 1.557 | |
G3B3 | 1.571 | |
G3MP2 | 1.557 | |
G4 | 1.568 | |
CBS-Q | 1.560 |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1.542 | 1.571 | 1.571 | 1.564 | 1.557 | 1.558 | 1.561 | 1.560 | 1.561 | 1.558 | 1.559 | 1.559 | 1.561 | 1.559 | 1.565 | 1.559 | 1.559 |
density functional | LSDA | 1.562 | 1.568 | 1.568 | 1.565 | 1.554 | 1.554 | 1.559 | 1.552 | 1.553 | 1.551 | 1.557 | 1.552 | 1.561 | ||||
BLYP | 1.592 | 1.605 | 1.605 | 1.598 | 1.606 | 1.587 | 1.594 | 1.587 | 1.588 | 1.585 | 1.590 | 1.587 | 1.596 | |||||
B1B95 | 1.561 | 1.575 | 1.575 | 1.569 | 1.557 | 1.559 | 1.562 | 1.560 | 1.560 | 1.558 | 1.560 | 1.556 | 1.562 | 1.603 | ||||
B3LYP | 1.574 | 1.587 | 1.587 | 1.582 | 1.571 | 1.572 | 1.577 | 1.571 | 1.573 | 1.570 | 1.572 | 1.572 | 1.574 | 1.571 | 1.579 | 1.571 | ||
B3LYPultrafine | 1.571 | 1.571 | 1.569 | |||||||||||||||
B3PW91 | 1.567 | 1.580 | 1.580 | 1.574 | 1.564 | 1.565 | 1.568 | 1.564 | 1.565 | 1.564 | 1.566 | 1.563 | 1.570 | 1.604 | ||||
mPW1PW91 | 1.562 | 1.577 | 1.577 | 1.571 | 1.561 | 1.562 | 1.565 | 1.561 | 1.562 | 1.561 | 1.563 | 1.560 | 1.567 | |||||
M06-2X | 1.580 | 1.562 | 1.603 | 1.563 | 1.603 | 1.603 | ||||||||||||
PBEPBE | 1.578 | 1.592 | 1.573 | 1.574 | 1.579 | 1.573 | 1.574 | 1.572 | 1.574 | 1.576 | 1.573 | 1.574 | ||||||
PBEPBEultrafine | 1.573 | |||||||||||||||||
PBE1PBE | 1.559 | |||||||||||||||||
HSEh1PBE | 1.575 | 1.559 | 1.564 | 1.559 | ||||||||||||||
TPSSh | 1.605 | 1.605 | 1.605 | 1.605 | ||||||||||||||
wB97X-D | 1.605 | 1.603 | 1.603 | 1.603 | 1.603 | 1.603 | 1.603 | 1.603 | ||||||||||
B97D3 | 1.607 | 1.605 | 1.605 | 1.605 | 1.605 | 1.571 | 1.605 | 1.570 | 1.572 | |||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 1.571 | 1.603 | 1.603 | 1.601 | 1.605 | 1.569 | 1.575 | 1.606 | 1.577 | 1.569 | 1.574 | 1.581 | 1.570 | 1.590 | 1.606 | ||
MP2=FULL | 1.570 | 1.602 | 1.567 | 1.566 | 1.573 | 1.573 | 1.574 | 1.605 | 1.580 | 1.606 | 1.606 | |||||||
MP3 | 1.570 | 1.604 | ||||||||||||||||
MP3=FULL | 1.603 | 1.604 | ||||||||||||||||
MP4 | 1.576 | |||||||||||||||||
B2PLYP | 1.604 | 1.576 | 1.574 | 1.605 | 1.605 | 1.605 | ||||||||||||
B2PLYP=FULL | 1.579 | 1.568 | 1.572 | |||||||||||||||
B2PLYP=FULLultrafine | 1.569 | 1.575 | 1.570 | 1.571 | ||||||||||||||
Configuration interaction | CID | 1.560 | ||||||||||||||||
CISD | 1.561 | |||||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 1.606 | 1.604 | 1.576 | 1.605 | 1.605 | 1.605 | |||||||||||
Coupled Cluster | CCD | 1.603 | 1.573 | |||||||||||||||
CCSD | 1.604 | 1.605 | 1.605 | 1.605 | ||||||||||||||
CCSD=FULL | 1.603 | 1.604 | 1.604 | 1.604 | ||||||||||||||
CCSD(T) | 1.576 | |||||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1.590 | 1.581 | 1.581 | 1.571 | 1.578 | 1.578 | 1.602 | ||
density functional | B1B95 | 1.597 | 1.585 | |||||||
B3LYP | 1.615 | 1.602 | 1.606 | 1.592 | 1.598 | 1.598 | 1.604 | |||
PBEPBE | 1.605 | |||||||||
Moller Plesset perturbation | MP2 | 1.641 | 1.605 | 1.629 | 1.592 | dnf | 1.628 | 1.606 |