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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 1.500 Å
Display Options |
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semi-empirical | AM1 | 1.460 |
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PM3 | 1.462 | |
PM6 | 1.456 | |
composite | G2 | 1.465 |
G3 | 1.465 | |
G3B3 | 1.518 | |
G3MP2 | 1.466 | |
G4 | 1.497 | |
CBS-Q | 1.462 |
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(D+d)Z | cc-pV(T+d)Z | cc-pV(Q+d)Z | aug-cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | cc-pCVQZ | aug-cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1.534 | 1.565 | 1.483 | 1.577 | 1.465 | 1.465 | 1.462 | 1.458 | 1.458 | 1.447 | 1.440 | 1.466 | 1.475 | 1.450 | 1.443 | 1.476 | 1.449 | 1.442 | 1.458 | 1.442 | 1.440 | 1.441 | 1.474 | 1.444 | 1.439 | 1.442 | 1.476 | 1.449 |
ROHF | 1.565 | 1.483 | 1.577 | 1.465 | 1.465 | 1.462 | 1.458 | 1.458 | 1.440 | 1.466 | 1.475 | 1.450 | 1.443 | 1.476 | 1.449 | 1.442 | 1.460 | 1.434 | 1.431 | 1.441 | 1.467 | 1.435 | 1.430 | 1.442 | 1.476 | 1.449 | |||
density functional | LSDA | 1.608 | 1.535 | 1.535 | 1.639 | 1.517 | 1.517 | 1.515 | 1.511 | 1.511 | 1.497 | 1.517 | 1.530 | 1.500 | 1.528 | 1.499 | 1.508 | 1.488 | 1.485 | 1.488 | 1.526 | 1.490 | 1.485 | 1.490 | |||||
BLYP | 1.631 | 1.654 | 1.566 | 1.669 | 1.545 | 1.545 | 1.543 | 1.540 | 1.540 | 1.523 | 1.514 | 1.546 | 1.557 | 1.527 | 1.555 | 1.526 | 1.536 | 1.514 | 1.511 | 1.515 | 1.553 | 1.515 | 1.510 | 1.516 | 1.554 | 1.526 | |||
B1B95 | 1.589 | 1.523 | 1.523 | 1.622 | 1.503 | 1.503 | 1.501 | 1.498 | 1.498 | 1.486 | dnf | 1.504 | 1.515 | 1.488 | 1.481 | 1.514 | 1.487 | 1.480 | 1.496 | 1.479 | 1.476 | 1.478 | 1.512 | 1.479 | 1.475 | 1.479 | 1.514 | 1.487 | |
B3LYP | 1.602 | 1.624 | 1.538 | 1.638 | 1.518 | 1.518 | 1.515 | 1.512 | 1.512 | 1.497 | 1.489 | 1.518 | 1.530 | 1.501 | 1.493 | 1.528 | 1.500 | 1.492 | 1.509 | 1.490 | 1.486 | 1.489 | 1.526 | 1.491 | 1.486 | 1.490 | 1.527 | 1.500 | |
B3LYPultrafine | 1.624 | 1.518 | 1.518 | 1.515 | 1.512 | 1.497 | 1.489 | 1.518 | 1.530 | 1.501 | 1.528 | 1.500 | 1.509 | 1.489 | 1.486 | 1.489 | 1.526 | 1.491 | 1.486 | 1.490 | 1.527 | 1.500 | |||||||
B3PW91 | 1.598 | 1.618 | 1.532 | 1.631 | 1.512 | 1.512 | 1.509 | 1.506 | 1.506 | 1.493 | 1.484 | 1.512 | 1.523 | 1.496 | 1.522 | 1.495 | 1.502 | 1.486 | 1.481 | 1.485 | 1.519 | 1.485 | 1.480 | 1.486 | 1.522 | 1.495 | |||
mPW1PW91 | 1.592 | 1.612 | 1.526 | 1.625 | 1.506 | 1.506 | 1.504 | 1.500 | 1.500 | 1.488 | 1.479 | 1.507 | 1.518 | 1.490 | 1.517 | 1.490 | 1.497 | 1.479 | 1.476 | 1.480 | 1.513 | 1.480 | 1.475 | 1.481 | 1.516 | 1.490 | |||
M06-2X | 1.574 | 1.598 | 1.516 | 1.610 | 1.498 | 1.498 | 1.495 | 1.492 | 1.492 | 1.480 | 1.474 | 1.498 | 1.508 | 1.484 | 1.508 | 1.483 | 1.493 | 1.477 | 1.474 | 1.475 | 1.508 | 1.478 | 1.473 | 1.476 | 1.508 | 1.483 | |||
PBEPBE | 1.622 | 1.644 | 1.556 | 1.659 | 1.535 | 1.535 | 1.533 | 1.530 | 1.530 | 1.516 | 1.507 | 1.536 | 1.547 | 1.519 | 1.511 | 1.545 | 1.518 | 1.510 | 1.525 | 1.505 | 1.502 | 1.507 | 1.542 | 1.506 | 1.501 | 1.508 | 1.545 | 1.517 | |
PBEPBEultrafine | 1.644 | 1.535 | 1.535 | 1.533 | 1.530 | 1.516 | 1.507 | 1.536 | 1.547 | 1.519 | 1.545 | 1.518 | 1.525 | 1.505 | 1.502 | 1.507 | 1.542 | 1.506 | 1.501 | 1.508 | 1.545 | 1.517 | |||||||
PBE1PBE | 1.591 | 1.526 | 1.526 | 1.625 | 1.506 | 1.506 | 1.504 | 1.501 | 1.501 | 1.488 | 1.480 | 1.507 | 1.518 | 1.491 | 1.517 | 1.490 | 1.497 | 1.479 | 1.476 | 1.480 | 1.514 | 1.480 | 1.475 | 1.481 | 1.517 | 1.490 | |||
HSEh1PBE | 1.592 | 1.613 | 1.527 | 1.627 | 1.507 | 1.507 | 1.505 | 1.502 | 1.502 | 1.489 | 1.480 | 1.508 | 1.519 | 1.492 | 1.518 | 1.491 | 1.498 | 1.480 | 1.477 | 1.481 | 1.515 | 1.481 | 1.476 | 1.482 | 1.518 | 1.491 | |||
TPSSh | 1.608 | 1.630 | 1.544 | 1.643 | 1.522 | 1.522 | 1.519 | 1.516 | 1.516 | 1.502 | 1.494 | 1.522 | 1.534 | 1.505 | 1.497 | 1.532 | 1.504 | 1.497 | 1.512 | 1.492 | 1.489 | 1.494 | 1.529 | 1.493 | 1.488 | 1.495 | 1.532 | 1.504 | |
wB97X-D | 1.588 | 1.605 | 1.520 | 1.618 | 1.501 | 1.501 | 1.498 | 1.495 | 1.495 | 1.483 | 1.475 | 1.501 | 1.512 | 1.486 | 1.478 | 1.511 | 1.485 | 1.478 | 1.494 | 1.476 | 1.474 | 1.475 | 1.510 | 1.477 | 1.473 | 1.476 | 1.511 | 1.485 | |
B97D3 | 1.624 | 1.642 | 1.553 | 1.657 | 1.532 | 1.532 | 1.529 | 1.526 | 1.526 | 1.511 | 1.502 | 1.532 | 1.544 | 1.514 | 1.506 | 1.542 | 1.513 | 1.505 | 1.525 | 1.503 | 1.500 | 1.502 | 1.542 | 1.504 | 1.499 | 1.503 | 1.541 | 1.513 | |
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(D+d)Z | cc-pV(T+d)Z | cc-pV(Q+d)Z | aug-cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | cc-pCVQZ | aug-cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 1.667 | 1.700 | 1.586 | 1.760 | 1.553 | 1.553 | 1.551 | 1.540 | 1.540 | 1.524 | 1.512 | 1.552 | 1.568 | 1.526 | 1.515 | 1.570 | 1.527 | 1.515 | 1.517 | 1.515 | 1.486 | 1.516 | 1.535 | 1.492 | 1.484 | 1.516 | 1.569 | 1.527 |
MP2=FULL | 1.667 | 1.700 | 1.586 | 1.760 | 1.551 | 1.551 | 1.549 | 1.539 | 1.539 | 1.519 | 1.510 | 1.552 | 1.566 | 1.523 | 1.513 | 1.568 | 1.522 | 1.512 | 1.516 | 1.512 | 1.483 | 1.511 | 1.534 | 1.490 | 1.481 | 1.514 | 1.566 | 1.521 | |
ROMP2 | dnf | 1.586 | 1.586 | 1.760 | 1.553 | 1.553 | 1.551 | 1.540 | 1.540 | 1.524 | 1.512 | 1.553 | 1.568 | 1.527 | 1.571 | 1.541 | 1.509 | 1.503 | 1.509 | 1.560 | 1.510 | 1.502 | 1.510 | 1.570 | 1.527 | ||||
MP3 | 1.517 | 1.500 | 1.503 | 1.517 | 1.483 | 1.498 | 1.474 | 1.468 | 1.482 | 1.514 | 1.474 | 1.467 | 1.482 | ||||||||||||||||
MP3=FULL | 1.500 | 1.497 | 1.503 | 1.516 | 1.480 | 1.496 | 1.471 | 1.466 | 1.477 | 1.513 | 1.472 | 1.464 | 1.480 | ||||||||||||||||
MP4 | 1.691 | 1.555 | 1.519 | 1.545 | 1.531 | 1.543 | 1.509 | 1.547 | 1.510 | 1.522 | 1.523 | 1.493 | 1.525 | 1.540 | 1.500 | 1.492 | 1.525 | ||||||||||||
MP4=FULL | 1.629 | 1.527 | 1.519 | 1.541 | 1.506 | 1.545 | 1.505 | 1.521 | 1.496 | 1.491 | 1.519 | 1.539 | 1.498 | 1.490 | 1.523 | ||||||||||||||
B2PLYP | 1.623 | 1.658 | 1.555 | 1.680 | 1.531 | 1.531 | 1.529 | 1.523 | 1.523 | 1.508 | 1.499 | 1.533 | 1.544 | 1.512 | 1.545 | 1.512 | 1.514 | 1.493 | 1.490 | 1.501 | 1.532 | 1.494 | 1.489 | 1.502 | 1.544 | 1.512 | |||
B2PLYP=FULL | 1.623 | 1.658 | 1.555 | 1.680 | 1.531 | 1.531 | 1.529 | 1.523 | 1.523 | 1.507 | 1.499 | 1.532 | 1.544 | 1.511 | 1.544 | 1.510 | 1.514 | 1.492 | 1.489 | 1.500 | 1.532 | 1.493 | 1.488 | 1.501 | 1.544 | 1.510 | |||
B2PLYP=FULLultrafine | 1.623 | 1.658 | 1.555 | 1.680 | 1.531 | 1.531 | 1.529 | 1.523 | 1.523 | 1.507 | 1.499 | 1.532 | 1.544 | 1.511 | 1.544 | 1.510 | 1.514 | 1.492 | 1.489 | 1.500 | 1.532 | 1.493 | 1.488 | 1.501 | 1.544 | 1.510 | |||
Configuration interaction | CID | 1.628 | 1.533 | 1.646 | 1.507 | 1.493 | 1.469 | 1.517 | 1.481 | 1.489 | 1.465 | 1.459 | 1.471 | 1.505 | 1.466 | 1.458 | 1.472 | 1.516 | 1.480 | ||||||||||
CISD | 1.634 | 1.536 | 1.652 | 1.510 | 1.497 | 1.472 | 1.520 | 1.484 | 1.493 | 1.469 | 1.463 | 1.474 | 1.509 | 1.469 | 1.461 | 1.474 | 1.520 | 1.483 | |||||||||||
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(D+d)Z | cc-pV(T+d)Z | cc-pV(Q+d)Z | aug-cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | cc-pCVQZ | aug-cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 1.660 | 1.555 | 1.680 | 1.528 | 1.528 | 1.525 | 1.515 | 1.515 | 1.500 | 1.489 | 1.526 | 1.540 | 1.501 | 1.541 | 1.501 | 1.492 | 1.492 | 1.476 | 1.492 | 1.523 | 1.482 | 1.475 | 1.492 | 1.540 | 1.501 | |||
QCISD(T) | 1.541 | 1.528 | 1.503 | 1.540 | 1.554 | 1.516 | 1.556 | 1.516 | 1.516 | 1.506 | 1.487 | 1.506 | 1.533 | 1.493 | 1.485 | 1.506 | 1.555 | 1.516 | |||||||||||
QCISD(T)=FULL | 1.539 | 1.536 | 1.500 | 1.553 | 1.512 | 1.502 | 1.554 | 1.511 | 1.501 | 1.514 | 1.489 | 1.484 | 1.501 | 1.532 | 1.491 | 1.483 | 1.504 | 1.552 | 1.510 | ||||||||||
Coupled Cluster | CCD | 1.647 | 1.548 | 1.668 | 1.521 | 1.521 | 1.518 | 1.507 | 1.507 | 1.494 | 1.482 | 1.518 | 1.532 | 1.494 | 1.533 | 1.494 | 1.488 | 1.475 | 1.469 | 1.485 | 1.515 | 1.475 | 1.467 | 1.485 | 1.532 | 1.494 | |||
CCSD | 1.526 | 1.526 | 1.523 | 1.512 | 1.512 | 1.498 | 1.487 | 1.523 | 1.537 | 1.499 | 1.487 | 1.538 | 1.499 | 1.487 | 1.504 | 1.489 | 1.474 | 1.489 | 1.521 | 1.481 | 1.473 | 1.489 | 1.537 | 1.499 | |||||
CCSD=FULL | 1.524 | 1.494 | 1.484 | 1.522 | 1.536 | 1.496 | 1.485 | 1.536 | 1.494 | 1.484 | 1.503 | 1.477 | 1.472 | 1.484 | 1.520 | 1.478 | 1.470 | 1.487 | 1.535 | 1.493 | |||||||||
CCSD(T) | 1.644 | 1.540 | 1.540 | 1.537 | 1.527 | 1.527 | 1.513 | 1.501 | 1.539 | 1.553 | 1.514 | 1.503 | 1.555 | 1.515 | 1.503 | 1.515 | 1.504 | 1.485 | 1.505 | 1.532 | 1.491 | 1.484 | 1.505 | 1.554 | 1.515 | ||||
CCSD(T)=FULL | 1.538 | 1.499 | 1.538 | 1.552 | 1.511 | 1.500 | 1.552 | 1.510 | 1.500 | 1.513 | 1.501 | 1.483 | 1.500 | 1.531 | 1.489 | 1.481 | 1.503 | 1.551 | 1.509 | ||||||||||
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(D+d)Z | cc-pV(T+d)Z | cc-pV(Q+d)Z | aug-cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | cc-pCVQZ | aug-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 | 1.578 | 1.473 | 1.576 | 1.472 | 1.567 | 1.558 | 1.442 | ||
ROHF | 1.442 | |||||||||
density functional | BLYP | 1.516 | ||||||||
B1B95 | 1.634 | 1.518 | 1.479 | |||||||
B3LYP | 1.644 | 1.527 | 1.640 | 1.525 | 1.633 | 1.620 | 1.491 | |||
B3LYPultrafine | 1.491 | |||||||||
B3PW91 | 1.486 | |||||||||
mPW1PW91 | 1.481 | |||||||||
M06-2X | 1.475 | |||||||||
PBEPBE | 1.509 | |||||||||
PBEPBEultrafine | 1.509 | |||||||||
PBE1PBE | 1.482 | |||||||||
HSEh1PBE | 1.482 | |||||||||
TPSSh | 1.495 | |||||||||
wB97X-D | 1.625 | 1.512 | 1.622 | 1.510 | 1.613 | 1.600 | 1.476 | |||
B97D3 | 1.504 | |||||||||
Moller Plesset perturbation | MP2 | 1.774 | 1.563 | 1.767 | 1.562 | 1.757 | 1.745 | 1.516 | ||
MP2=FULL | 1.514 | |||||||||
ROMP2 | 1.516 | |||||||||
B2PLYP | 1.502 | |||||||||
B2PLYP=FULL | 1.501 | |||||||||
B2PLYP=FULLultrafine | 1.501 | |||||||||
Configuration interaction | CID | 1.472 | ||||||||
CISD | 1.475 | |||||||||
Quadratic configuration interaction | QCISD | 1.492 | ||||||||
QCISD(T) | 1.506 | |||||||||
QCISD(T)=FULL | 1.504 | |||||||||
Coupled Cluster | CCD | 1.486 | ||||||||
CCSD | 1.490 | |||||||||
CCSD=FULL | 1.487 | |||||||||
CCSD(T) | 1.505 | |||||||||
CCSD(T)=FULL | 1.503 |