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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 1.534 Å
| Display Options |
|---|
| semi-empirical | AM1 | 1.535 |
|---|---|---|
| PM3 | 1.528 | |
| PM6 | 1.532 | |
| composite | G2 | 1.535 |
| G3 | 1.535 | |
| G3B3 | 1.569 | |
| G3MP2 | 1.535 | |
| G4 | 1.549 | |
| molecular mechanics | DREIDING | 1.491 |
| 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.612 | 1.580 | 1.538 | 1.633 | 1.535 | 1.535 | 1.535 | 1.530 | 1.530 | 1.516 | 1.511 | 1.532 | 1.557 | 1.518 | 1.514 | 1.549 | 1.519 | 1.513 | 1.512 | 1.513 | 1.548 | 1.519 |
| density functional | LSDA | 1.677 | 1.630 | 1.574 | 1.667 | 1.562 | 1.562 | 1.567 | 1.562 | 1.562 | 1.542 | 1.587 | 1.552 | 1.584 | |||||||||
| BLYP | 1.706 | 1.639 | 1.583 | 1.700 | 1.591 | 1.591 | 1.598 | 1.593 | 1.593 | 1.571 | 1.572 | 1.600 | 1.616 | 1.581 | 1.615 | 1.582 | 1.571 | 1.573 | 1.613 | 1.582 | |||
| B1B95 | 1.662 | 1.554 | 1.554 | 1.661 | 1.558 | 1.558 | 1.561 | 1.556 | 1.556 | 1.540 | 1.538 | 1.561 | 1.581 | 1.546 | 1.577 | 1.547 | 1.538 | 1.539 | dnf | 1.547 | |||
| B3LYP | 1.675 | 1.617 | 1.565 | 1.675 | 1.569 | 1.569 | 1.573 | 1.569 | 1.569 | 1.550 | 1.549 | 1.575 | 1.593 | 1.558 | 1.552 | 1.590 | 1.558 | 1.551 | 1.549 | 1.550 | 1.588 | 1.558 | |
| B3LYPultrafine | 1.617 | 1.569 | 1.569 | 1.573 | 1.569 | 1.550 | 1.549 | 1.575 | 1.593 | 1.558 | 1.590 | 1.558 | 1.549 | 1.550 | 1.588 | 1.558 | |||||||
| B3PW91 | 1.673 | 1.615 | 1.562 | 1.672 | 1.566 | 1.566 | 1.564 | 1.564 | 1.547 | 1.545 | 1.570 | 1.590 | 1.554 | 1.586 | 1.554 | 1.545 | 1.546 | 1.584 | 1.554 | ||||
| mPW1PW91 | 1.666 | 1.610 | 1.558 | 1.666 | 1.562 | 1.562 | 1.565 | 1.560 | 1.560 | 1.543 | 1.540 | 1.565 | 1.585 | 1.549 | 1.581 | 1.550 | 1.541 | 1.542 | 1.579 | 1.550 | |||
| M06-2X | 1.646 | 1.599 | 1.552 | 1.654 | 1.556 | 1.556 | 1.558 | 1.554 | 1.554 | 1.538 | 1.536 | 1.558 | 1.578 | 1.544 | 1.574 | 1.545 | 1.537 | 1.537 | 1.573 | 1.545 | |||
| PBEPBE | 1.698 | 1.634 | 1.578 | 1.694 | 1.585 | 1.585 | 1.591 | 1.585 | 1.585 | 1.566 | 1.565 | 1.592 | 1.610 | 1.575 | 1.608 | 1.576 | 1.565 | 1.566 | 1.606 | 1.575 | |||
| PBEPBEultrafine | 1.634 | 1.585 | 1.585 | 1.591 | 1.585 | 1.566 | 1.565 | 1.592 | 1.610 | 1.575 | 1.608 | 1.576 | 1.565 | 1.566 | 1.606 | 1.575 | |||||||
| PBE1PBE | 1.665 | 1.558 | 1.558 | 1.666 | 1.562 | 1.562 | 1.565 | 1.560 | 1.560 | 1.543 | 1.541 | 1.565 | 1.586 | 1.550 | 1.581 | 1.550 | 1.541 | 1.542 | 1.580 | 1.550 | |||
| HSEh1PBE | 1.666 | 1.611 | 1.559 | 1.667 | 1.563 | 1.563 | 1.566 | 1.561 | 1.561 | 1.544 | 1.542 | 1.566 | 1.586 | 1.550 | 1.582 | 1.551 | 1.542 | 1.543 | 1.581 | 1.551 | |||
| TPSSh | 1.682 | 1.620 | 1.567 | 1.677 | 1.571 | 1.571 | 1.575 | 1.569 | 1.569 | 1.553 | 1.550 | 1.575 | 1.595 | 1.559 | 1.553 | 1.591 | 1.560 | 1.553 | 1.550 | 1.551 | 1.590 | 1.559 | |
| wB97X-D | 1.666 | 1.611 | 1.560 | 1.666 | 1.563 | 1.563 | 1.566 | 1.561 | 1.561 | 1.544 | 1.542 | 1.566 | 1.587 | 1.550 | 1.544 | 1.582 | 1.551 | 1.544 | 1.542 | 1.543 | 1.581 | 1.550 | |
| B97D3 | 1.698 | 1.634 | 1.577 | 1.692 | 1.581 | 1.581 | 1.586 | 1.580 | 1.580 | 1.562 | 1.559 | 1.587 | 1.606 | 1.569 | 1.563 | 1.603 | 1.570 | 1.562 | 1.559 | 1.560 | 1.601 | 1.570 | |
| 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 1.644 | 1.607 | 1.560 | 1.677 | 1.569 | 1.569 | 1.573 | 1.559 | 1.559 | 1.545 | 1.542 | 1.566 | 1.589 | 1.549 | 1.542 | 1.589 | 1.551 | 1.543 | 1.541 | 1.542 | 1.587 | 1.550 |
| MP2=FULL | 1.643 | 1.607 | 1.559 | 1.676 | 1.566 | 1.566 | 1.570 | 1.558 | 1.558 | 1.541 | 1.539 | 1.565 | 1.588 | 1.546 | 1.539 | 1.586 | 1.547 | 1.538 | 1.538 | 1.539 | 1.584 | 1.545 | |
| MP3 | 1.560 | 1.560 | 1.530 | 1.531 | |||||||||||||||||||
| MP3=FULL | 1.557 | 1.559 | 1.527 | 1.528 | |||||||||||||||||||
| MP4 | 1.543 | 1.544 | |||||||||||||||||||||
| MP4=FULL | 1.540 | 1.541 | |||||||||||||||||||||
| B2PLYP | 1.660 | 1.610 | 1.561 | 1.673 | 1.567 | 1.567 | 1.571 | 1.563 | 1.563 | 1.546 | 1.544 | 1.570 | 1.590 | 1.552 | 1.587 | 1.554 | 1.544 | 1.545 | 1.586 | 1.553 | |||
| B2PLYP=FULL | 1.660 | 1.610 | 1.560 | 1.673 | 1.566 | 1.566 | 1.570 | 1.563 | 1.563 | 1.545 | 1.543 | 1.569 | 1.589 | 1.551 | 1.587 | 1.552 | 1.543 | 1.544 | 1.585 | 1.552 | |||
| B2PLYP=FULLultrafine | 1.660 | 1.610 | 1.560 | 1.673 | 1.566 | 1.566 | 1.570 | 1.563 | 1.563 | 1.545 | 1.543 | 1.569 | 1.589 | 1.551 | 1.587 | 1.552 | 1.543 | 1.544 | 1.585 | 1.552 | |||
| Configuration interaction | CID | 1.519 | 1.519 | ||||||||||||||||||||
| CISD | 1.519 | 1.520 | |||||||||||||||||||||
| 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 1.595 | 1.565 | 1.555 | 1.535 | 1.536 | |||||||||||||||||
| QCISD(T) | 1.540 | 1.540 | |||||||||||||||||||||
| QCISD(T)=FULL | 1.536 | 1.537 | |||||||||||||||||||||
| Coupled Cluster | CCD | 1.562 | 1.532 | 1.533 | |||||||||||||||||||
| CCSD | 1.564 | 1.564 | 1.567 | 1.553 | 1.553 | 1.539 | 1.534 | 1.559 | 1.584 | 1.541 | 1.534 | 1.582 | 1.543 | dnf | 1.534 | 1.534 | 1.580 | 1.542 | |||||
| CCSD=FULL | 1.561 | 1.534 | 1.531 | 1.558 | 1.583 | 1.538 | 1.531 | 1.579 | 1.539 | dnf | 1.530 | 1.532 | 1.577 | dnf | |||||||||
| CCSD(T) | 1.567 | 1.567 | 1.571 | 1.558 | 1.589 | 1.546 | 1.539 | 1.539 | |||||||||||||||
| CCSD(T)=FULL | 1.535 | 1.537 | |||||||||||||||||||||
| 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.648 | 1.544 | 1.644 | 1.544 | 1.633 | 1.625 | 1.513 | ||
| density functional | BLYP | 1.572 | ||||||||
| B1B95 | 1.688 | 1.577 | 1.539 | |||||||
| B3LYP | 1.701 | 1.584 | 1.697 | 1.584 | 1.682 | 1.673 | 1.550 | |||
| B3LYPultrafine | 1.550 | |||||||||
| B3PW91 | 1.546 | |||||||||
| mPW1PW91 | 1.542 | |||||||||
| M06-2X | 1.537 | |||||||||
| PBEPBE | 1.566 | |||||||||
| PBEPBEultrafine | 1.566 | |||||||||
| PBE1PBE | 1.542 | |||||||||
| HSEh1PBE | 1.543 | |||||||||
| TPSSh | 1.551 | |||||||||
| wB97X-D | 1.690 | 1.579 | 1.686 | 1.580 | 1.673 | 1.663 | 1.543 | |||
| B97D3 | 1.560 | |||||||||
| Moller Plesset perturbation | MP2 | 1.714 | 1.584 | 1.707 | 1.584 | 1.690 | 1.681 | 1.542 | ||
| MP2=FULL | 1.540 | |||||||||
| B2PLYP | 1.545 | |||||||||
| B2PLYP=FULL | 1.544 | |||||||||
| B2PLYP=FULLultrafine | 1.544 | |||||||||
| Coupled Cluster | CCSD | 1.535 | ||||||||
| CCSD=FULL | 1.532 |