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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 | AM1 | dnf |
---|---|---|
PM3 | dnf | |
PM6 | 4008 | |
composite | G2 | 1476 |
G3 | dnf | |
G3B3 | dnf | |
G4 | dnf | |
CBS-Q | 1475 |
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 | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 2069 | 1473 | 1473 | 1469 | 1476 | 1499 | dnf | 1761 | 1774 | 1499 | dnf | 1320 | 1760 | dnf | dnf | 1774 | dnf | dnf | |
ROHF | dnf | dnf | 1474 | 1480 | 1503 | 1618 | 1751 | 1758 | 1618 | 1630 | 1632 | 1622 | 1621 | 1627 | 1621 | 1621 | ||||
density functional | LSDA | 1836 | 1635 | 1633 | 1705 | 1705 | 1703 | 1708 | 1720 | 1728 | 1698 | 1700 | 1702 | 1698 | 1700 | 1695 | 1700 | |||
BLYP | dnf | dnf | dnf | 1632 | 1633 | 1632 | 1643 | 1646 | 1654 | 1627 | 1634 | 1636 | 1631 | 1635 | 1625 | 1633 | ||||
B1B95 | 1847 | 1603 | 1679 | 1680 | 1680 | dnf | 1686 | 1693 | 1673 | 1612 | 1617 | 1610 | 1612 | 1607 | dnf | |||||
B3LYP | 1818 | 1573 | 1573 | 1673 | 1675 | 1672 | 1647 | 1685 | 1691 | 1667 | 1633 | 1639 | 1631 | 1635 | dnf | 1627 | 1632 | dnf | ||
B3LYPultrafine | 1579 | 1681 | 1677 | 1651 | 1685 | 1672 | 1633 | 1641 | 1633 | 1636 | 1630 | 1635 | ||||||||
B3PW91 | 1857 | 1601 | 1601 | 1673 | 1675 | 1673 | 1632 | 1684 | 1691 | 1668 | 1621 | 1625 | 1618 | 1622 | 1615 | 1622 | ||||
mPW1PW91 | 1872 | 1607 | 1607 | 1682 | 1684 | 1682 | 1631 | 1692 | 1700 | 1677 | 1620 | 1624 | 1617 | 1620 | 1613 | 1620 | ||||
M06-2X | 1986 | 1501 | 1501 | 1602 | 1602 | 1602 | 1554 | 1647 | 1649 | 1596 | 1538R | 1538 | 1527 | 1523 | 1523 | 1521 | ||||
PBEPBE | 1880 | 1574 | 1573 | 1643 | 1644 | 1644 | 1641 | 1661 | 1672 | 1640 | 1634 | 1635 | 1630 | 1635 | 1626 | 1634 | ||||
PBEPBEultrafine | dnf | 1652 | 1651 | 1645 | 1660 | 1646 | 1634 | 1636 | 1632 | 1636 | 1628 | 1636 | ||||||||
PBE1PBE | 1866 | 1601 | 1680 | 1683 | 1683 | 1630 | 1691 | 1699 | 1676 | 1617 | 1622 | 1615 | 1617 | 1611 | 1617 | |||||
HSEh1PBE | 1867 | 1598 | 1598 | 1682 | 1684 | 1682 | 1633 | 1691 | 1699 | 1677 | 1620 | 1625 | 1619 | 1622 | 1616 | 1621 | ||||
TPSSh | 1955 | 1606 | 1606 | 1676 | 1679 | 1679 | 1658 | 1696 | 1705 | 1675 | 1654 | 1656 | 1649 | 1656 | dnf | 1645 | 1654 | dnf | ||
wB97X-D | 1783 | 1548 | 1548 | 1645 | 1654 | 1664 | 1595 | 1705 | 1688 | 1657 | 1587 | 1595 | 1584 | 1585 | dnf | 1579 | 1585 | dnf | ||
B97D3 | dnf | 1438 | 1438 | 1507 | 1506 | 1507 | 1516 | 1512 | 1529 | 1505 | 1518 | 1525 | 1507 | 1524 | dnf | 1506 | 1524 | dnf | 1530R | |
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 | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 1992 | 1435 | 1435 | 1446 | 1460 | 1520 | dnf | 1630 | 1769 | 1534 | dnf | 1863 | dnf | dnf | dnf | dnf | dnf | dnf | |
MP2=FULL | 1978 | 1425 | 1425 | 1460 | 1478 | 1531 | dnf | 1572 | 1772 | 1550 | dnf | 2130 | dnf | dnf | dnf | dnf | dnf | dnf | ||
ROMP2 | 2006 | dnf | dnf | 1452 | 1468 | 1525 | 1736 | 1746 | 1810 | 1541 | 1715 | 1807 | 1739 | 1728 | 1716 | |||||
MP3 | 1434 | 1956 | 1916 | 1879 | 2187 | 1901 | ||||||||||||||
MP3=FULL | 1390 | 1390 | 1428 | 1447 | 1515 | dnf | 1612 | 1784 | 1538 | dnf | 2061 | dnf | dnf | dnf | dnf | |||||
MP4 | 1385 | 1411 | 1763 | dnf | 1879 | 2204 | dnf | dnf | dnf | |||||||||||
MP4=FULL | 1373 | 1426 | 1781 | dnf | 2373 | dnf | dnf | dnf | ||||||||||||
B2PLYP | 1922 | 1533 | 1533 | 1686 | 1698 | 1705 | 1652 | 1697 | 1717 | 1706 | 1630 | 1640 | 1628 | 1638 | 1620 | 1634 | ||||
B2PLYP=FULL | 1918 | 1529 | 1529 | 1688 | 1704 | 1708 | 1668 | 1697 | 1720 | 1709 | 1641 | 1663 | 1641 | 1646 | 1648 | 1643 | ||||
B2PLYP=FULLultrafine | 1917 | 1534 | 1534 | 1691 | 1707R | 1710 | 1670 | 1696 | 1719 | 1711 | 1641 | 1664 | 1640R | 1647R | 1650 | 1644 | ||||
Configuration interaction | CID | 1377 | 1377 | 1391 | 1414 | 1584 | dnf | dnf | dnf | |||||||||||
CISD | 1374 | 1374 | 1369 | 1392 | 1633 | dnf | dnf | dnf | ||||||||||||
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 | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 1369 | 1369 | 1354 | 1369 | 1459 | dnf | 1643 | 1746 | 1479 | dnf | 1598 | dnf | dnf | dnf | dnf | ||||
QCISD(T)=FULL | 1370 | dnf | dnf | dnf | dnf | dnf | dnf | dnf | dnf | |||||||||||
QCISD(TQ)=FULL | 1365 | dnf | dnf | dnf | dnf | dnf | dnf | dnf | ||||||||||||
Coupled Cluster | CCD | 1371 | 1371 | 1384 | 1403 | 1484 | dnf | 1566 | 1752 | 1505 | dnf | 1858 | dnf | dnf | dnf | dnf | ||||
CCSD | 1371 | 1480 | dnf | 1615 | dnf | dnf | dnf | dnf | dnf | dnf | ||||||||||
CCSD=FULL | 1384 | 1492 | dnf | 1634 | dnf | dnf | dnf | dnf | dnf | dnf | ||||||||||
CCSD(T) | 1360 | 1452 | dnf | 1630 | 1736 | 1473 | dnf | 1623 | dnf | dnf | 1659 | dnf | dnf | |||||||
CCSD(T)=FULL | 1370 | dnf | 1688 | dnf | dnf | dnf | dnf | dnf | dnf | |||||||||||
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 | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | dnf | dnf | dnf | dnf | 1293 | dnf | dnf | ||
ROHF | 1624 | |||||||||
density functional | LSDA | 1698 | ||||||||
BLYP | 1634 | |||||||||
B1B95 | 1610 | |||||||||
B3LYP | 1660 | dnf | 1652 | dnf | 1556 | 1643 | 1633 | |||
B3LYPultrafine | 1633 | |||||||||
B3PW91 | 1620 | |||||||||
mPW1PW91 | 1619 | |||||||||
M06-2X | 1530 | |||||||||
PBEPBE | 1633 | |||||||||
PBEPBEultrafine | 1633 | |||||||||
PBE1PBE | 1616 | |||||||||
HSEh1PBE | 1620 | |||||||||
TPSSh | 1653 | |||||||||
wB97X-D | 1600 | dnf | 1590 | dnf | 1496 | 1584 | 1582 | |||
B97D3 | 1518 | |||||||||
Moller Plesset perturbation | MP2 | dnf | dnf | dnf | dnf | 1436 | dnf | dnf | ||
MP2=FULL | dnf | |||||||||
ROMP2 | 1741 | |||||||||
MP3 | 1979 | |||||||||
MP3=FULL | dnf | |||||||||
MP4 | dnf | |||||||||
MP4=FULL | dnf | |||||||||
B2PLYP | 1638 | |||||||||
B2PLYP=FULL | 1654 | |||||||||
B2PLYP=FULLultrafine | 1654 | |||||||||
Configuration interaction | CID | dnf | ||||||||
CISD | dnf | |||||||||
Quadratic configuration interaction | QCISD | dnf | ||||||||
QCISD(T)=FULL | dnf | |||||||||
QCISD(TQ)=FULL | dnf | |||||||||
Coupled Cluster | CCD | dnf | ||||||||
CCSD | dnf | |||||||||
CCSD=FULL | dnf | |||||||||
CCSD(T) | dnf | |||||||||
CCSD(T)=FULL | dnf |
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