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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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semi-empirical | PM3 | 1443 |
---|---|---|
PM6 | 1847 | |
composite | G3 | 1741 |
G3B3 | 1548 | |
G4 | 1549 | |
CBS-Q | 1714 | |
molecular mechanics | DREIDING | 1197 |
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 | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1940 | 1730 | 1730 | 1631 | 1741 | 1741 | 1716 | 1728 | 1729 | 1735 | 1730 | 1693 | 1691 | 1730 | 1730 | 1672 | 1722 | 1724 | 1730 | 1722 |
density functional | LSDA | 1631 | 1524 | 1524 | 1446 | 1524 | 1524 | 1508 | 1520 | 1520 | 1527 | 1485 | 1480 | 1527 | 1486 | 1523 | 1527 | ||||
BLYP | 1578 | 1481 | 1481 | 1399 | 1468 | 1468 | 1447 | 1467 | 1466 | 1473 | 1427 | 1435 | 1470 | 1421 | |||||||
B1B95 | 1669 | 1559 | 1559 | 1472 | 1562 | 1551 | 1541 | 1546 | 1546 | 1491 | 1550 | 1500 | 1570 | 1512 | dnf | 1570 | |||||
B3LYP | 1660 | 1551 | 1551 | 1467 | 1548 | 1548 | 1529 | 1547 | 1547 | 1549 | 1552 | 1509 | 1510 | 1551 | 1554 | 1498 | 1544 | 1550 | 1551 | ||
B3LYPultrafine | 1548 | 1510 | 1551 | 1498 | 1544 | ||||||||||||||||
B3PW91 | 1663 | 1548 | 1548 | 1468 | 1551 | 1551 | 1538 | 1548 | 1548 | 1552 | 1516 | 1503 | |||||||||
mPW1PW91 | 1683 | 1565 | 1565 | 1483 | 1570 | 1570 | 1555 | 1566 | 1565 | 1568 | 1531 | 1529 | 1571 | 1519 | 1566 | 1571 | |||||
M06-2X | 1754 | 1618 | 1618 | 1540 | 1619 | 1619 | 1600 | 1612 | 1612 | 1615 | 1610R | 1575 | 1588 | 1607 | 1570 | 1602 | |||||
PBEPBE | 1590 | 1482 | 1482 | 1401 | 1473 | 1473 | 1456 | 1471 | 1471 | 1478 | 1478 | 1435 | 1437 | 1477 | 1426 | 1473 | 1477 | ||||
PBEPBEultrafine | 1472 | 1435 | 1477 | 1426 | 1472 | ||||||||||||||||
PBE1PBE | 1685 | 1564 | 1564 | 1480 | 1567 | 1567 | 1551 | 1563 | 1563 | 1566 | 1528 | 1525 | 1569 | 1516 | 1564 | ||||||
HSEh1PBE | 1681 | 1560 | 1560 | 1476 | 1563 | 1563 | 1560 | 1560 | 1562 | 1524 | 1521 | 1565 | 1512 | 1560 | |||||||
TPSSh | 1524 | 1524 | 1443 | 1522 | 1522 | 1509 | 1521 | 1524 | 1487 | 1525 | 1477 | 1521 | |||||||||
wB97X-D | 1557 | 1577 | 1560 | 1565 | 1541 | 1560 | 1580 | 1574 | |||||||||||||
B97D3 | 1472 | 1461 | 1446 | 1454 | 1465 | 1431 | 1460 | 1456 | 1458R | ||||||||||||
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 | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 1393 | 1325 | 1325 | 1267 | 1390 | 1391 | 1379 | 1399 | 1399 | 1395 | 1366 | 1336 | 1406 | 1415 | 1319 | 1391 | 1407 | 1406 | ||
MP2=FULL | 1393 | 1325 | 1325 | 1266 | 1398 | 1398 | 1387 | 1404 | 1403 | 1415 | 1369 | 1335 | 1420 | 1433 | 1340 | 1427 | 1427 | ||||
MP3 | 1667 | 1636 | |||||||||||||||||||
MP3=FULL | 1671 | 1643 | |||||||||||||||||||
MP4 | 2378 | 602 | 812 | 811 | 792 | 694 | 994 | 817 | 1035 | 991 | |||||||||||
MP4=FULL | 2384 | 658 | 832 | 660 | 1035 | 867 | 1120 | ||||||||||||||
B2PLYP | 1448 | ||||||||||||||||||||
B2PLYP=FULLultrafine | 1450R | 1401R | 1464R | 1464 | |||||||||||||||||
Configuration interaction | CID | 1600 | 1600 | 1500 | 1614 | 1612 | |||||||||||||||
CISD | 1540 | 1540 | 1441 | 1577 | 1576 | ||||||||||||||||
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 | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 1567 | 1567 | 1455 | 1418 | 1418 | 1381 | 1372 | 1373 | 1434 | 1329 | 1378 | 1434 | 1347 | 1434 | 1433 | |||||
QCISD(T) | 1501 | 1491 | 1488 | 1412 | 1462 | 1410 | 1457 | ||||||||||||||
Coupled Cluster | CCD | 1564 | 1564 | 1467 | 1578 | 1578 | 1554 | 1577 | 1577 | 1577 | 1540 | 1526 | 1584 | 1496 | 1570 | ||||||
CCSD | 1553 | 1544 | 1508 | 1497 | 1560 | 1570 | 1474 | 1549 | 1565 | ||||||||||||
CCSD=FULL | 1557 | 1510 | 1493 | 1571 | 1585 | 1496 | 1582 | 1581 | |||||||||||||
CCSD(T) | 1440 | 1440 | 1434 | 1463 | 1401 | 1374 | 1458 | 1473 | 1368 | 1451 | 1470 | 1458 | |||||||||
CCSD(T)=FULL | 1446 | 1404 | 1372 | 1471 | 1490 | 1391 | 1487 | 1489 | |||||||||||||
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 | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1580 | 1669 | 1588 | 1682 | 1596 | 1699 | 1712 | ||
density functional | B1B95 | 1542 | 1485 | |||||||
B3LYP | 1419 | 1484 | 1423 | 1499 | 1437 | 1552 | 1530 | |||
PBEPBE | 1456 | |||||||||
Moller Plesset perturbation | MP2 | 1240 | 1337 | 1240 | 1353 | 1245 | 1407 | 1384 |
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