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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 | PM6 | 2470 |
---|---|---|
composite | G4 | 1648 |
molecular mechanics | DREIDING | 2915 |
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 | daug-cc-pVTZ | ||
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hartree fock | HF | 2411 | 1713 | 1810 | 1661 | 1771 | 1762 | 1762 | 1763 | 1749 | 1750 | 1733 | 1747 | 1707 | 1730 | 1733 | 1694 | 1723 | 1733 | 1725 | 1726 | 1723 |
density functional | LSDA | 2149 | 1580 | 1648 | 1538 | 1604 | 1603 | 1602 | 1606 | 1603 | 1606 | 1576 | 1595 | 1576 | 1586 | 1591 | ||||||
BLYP | 1574 | 1644 | 1524 | 1591 | 1591 | 1588 | 1594 | 1591 | 1598 | 1561 | 1586 | 1563 | 1573 | 1583 | ||||||||
B1B95 | 2196 | 1729 | 1581 | 1666 | 1655 | 1654 | 1653 | 1650 | 1654 | 1623 | 1646 | 1625 | 1639 | 1645 | ||||||||
B3LYP | 2173 | 1623 | 1695 | 1572 | 1650 | 1644 | 1642 | 1647 | 1642 | 1648 | 1640 | 1638 | 1609 | 1635 | 1645 | 1609 | 1629 | 1644 | 1621 | 1632 | ||
B3LYPultrafine | 1644 | 1630 | ||||||||||||||||||||
B3PW91 | 1622 | 1696 | 1578 | 1652 | 1649 | 1649 | 1651 | 1647 | 1649 | 1617 | 1638 | 1613 | 1629 | 1635 | ||||||||
mPW1PW91 | 2233 | 1633 | 1708 | 1587 | 1665 | 1661 | 1661 | 1664 | 1659 | 1661 | 1629 | 1650 | 1623 | 1642 | 1647 | |||||||
M06-2X | 1679 | 1642 | 1697R | 1605 | 1621 | |||||||||||||||||
PBEPBE | 1567 | 1643 | 1528 | 1598 | 1596 | 1595 | 1597 | 1595 | 1600 | 1594 | 1569 | 1587 | 1568 | 1583 | 1580 | 1584 | ||||||
PBEPBEultrafine | 1593 | |||||||||||||||||||||
PBE1PBE | 1661 | |||||||||||||||||||||
HSEh1PBE | 1629 | 1657 | 1653 | 1640 | 1631 | 1636 | ||||||||||||||||
TPSSh | 1680 | 1678 | 1678 | 1671 | ||||||||||||||||||
wB97X-D | 1635 | 1638 | 1630 | 1653 | 1661 | 1630 | 1650 | 1643 | ||||||||||||||
B97D3 | 1571 | 1602 | 1603 | 1598 | 1586 | 1592 | 1589 | 1584 | 1577R | |||||||||||||
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 | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 1638 | 1777 | 1589 | 1740 | 1755 | 1755 | 1728 | 1746 | 1761 | 1739 | 1700 | 1718 | 1725 | 1667 | 1704 | 1719 | 1718 | 1715 | |||
MP2=FULL | 1639 | 1739 | 1761 | 1761 | 1726 | 1749 | 1709 | 1906 | 1684 | 1720 | 1701 | |||||||||||
MP3 | 1718 | 1711 | 1701 | |||||||||||||||||||
MP3=FULL | 1718 | 1749 | ||||||||||||||||||||
MP4 | 1572 | 1696 | 1682 | 1692 | ||||||||||||||||||
B2PLYP | 1688 | 1674 | ||||||||||||||||||||
B2PLYP=FULLultrafine | 1688R | 1649R | 1674R | 1668 | ||||||||||||||||||
Configuration interaction | CID | 1701 | 1687 | 1699 | ||||||||||||||||||
CISD | 1687 | 1692 | ||||||||||||||||||||
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 | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 1550 | 1504 | 1677 | 1715 | 1718 | 1664 | 1716 | 1670 | 1687 | 1692 | 1684 | ||||||||||
QCISD(T) | 1671 | 1710 | 1713 | 1659 | 1664 | 1681 | ||||||||||||||||
Coupled Cluster | CCD | 1567 | 1693 | 1727 | 1729 | 1679 | 1682 | 1695 | 1702 | 1691 | ||||||||||||
CCSD | 1679 | 1716 | 1719 | 1666 | 1671 | 1688 | ||||||||||||||||
CCSD(T) | 1549 | 1672 | 1711 | 1713 | 1660 | 1713 | 1665 | 1681 | 1687 | 1679 | ||||||||||||
CCSD(T)=FULL | 1688 | 1666 | ||||||||||||||||||||
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 | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1676 | 1732 | 1628 | 1725 | 1691 | 1711 | 1727 | ||
density functional | B1B95 | 1569 | 1628 | |||||||
B3LYP | 1571 | 1631 | 1532 | 1624 | 1591 | 1608 | 1635 | |||
PBEPBE | 1588 | |||||||||
Moller Plesset perturbation | MP2 | 1591 | 1699 | 1545 | 1686 | 1611 | 1645 | 1718 |
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