Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Name | Species | Species | Name | |
---|---|---|---|---|
berylium monohydride anion | BeH- | → | BeH2 | beryllium dihydride |
Bonding changes |
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Bond type H-Be changed by +1 |
composite | G4 | 1608 |
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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 | 2113 | 1719 | 1719 | 1744 | 1750 | 1752 | 1657 | 1681 | 1684 | 1751 | 1674 | 1690 | 1671 | 1666 | 1647 | 1650 | 1651 | 1671 | 1650 | |
density functional | LSDA | 2054 | 1673 | 1673 | 1698 | 1700 | 1701 | 1608 | 1635 | 1636 | 1701 | 1642 | 1625 | 1599 | 1625 | ||||||
BLYP | 2076 | 1715 | 1715 | 1740 | 1744 | 1746 | 1647 | 1680 | 1681 | 1744 | 1685 | ||||||||||
B1B95 | 2075 | 1709 | 1709 | 1733 | 1736 | 1736 | 1648 | 1678 | 1677 | 1738 | 1680 | 1667 | 1640 | 1645 | 1667 | ||||||
B3LYP | 2082 | 1719 | 1719 | 1744 | 1748 | 1750 | 1657 | 1684 | 1686 | 1749 | 1676 | 1690 | 1674 | 1669 | 1647 | 1652 | 1653 | 1674 | |||
B3LYPultrafine | 1748 | 1652 | |||||||||||||||||||
B3PW91 | 2080 | 1707 | 1707 | 1732 | 1736 | 1737 | 1654 | 1676 | 1678 | 1737 | |||||||||||
mPW1PW91 | 2081 | 1705 | 1707 | 1731 | 1734 | 1735 | 1651 | 1674 | 1677 | 1737 | 1681 | 1666 | 1666 | ||||||||
M06-2X | 1716 | 1741 | |||||||||||||||||||
PBEPBE | 2069 | 1695 | 1695 | 1720 | 1723 | 1724 | 1633 | 1662 | 1663 | 1724 | 1667 | 1652 | 1652 | ||||||||
PBE1PBE | 1730 | ||||||||||||||||||||
HSEh1PBE | 1703 | 1731 | 1660 | ||||||||||||||||||
TPSSh | 1741 | 1659 | 1742 | 1673 | |||||||||||||||||
wB97X-D | 1712 | 1742 | 1655 | 1681 | 1671 | 1655 | 1670 | 1650 | |||||||||||||
B97D3 | 1717 | 1747 | 1652 | 1684 | 1650 | 1673 | 1671 | 1647 | |||||||||||||
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 | 2110 | 1719 | 1719 | 1742 | 1746 | 1760 | 1664 | 1671 | 1688 | 1748 | 1688 | 1693 | 1676 | 1673 | 1644 | 1652 | 1654 | 1676 | ||
MP2=FULL | 2110 | 1718 | 1718 | 1741 | 1746 | 1761 | 1665 | 1671 | 1688 | 1749 | 1693 | 1680 | 1677 | 1645 | 1659 | ||||||
MP3 | 1738 | 1746 | |||||||||||||||||||
MP3=FULL | 1739 | 1661 | |||||||||||||||||||
MP4 | 1706 | 1732 | 1678 | 1667 | |||||||||||||||||
B2PLYP | 1747 | ||||||||||||||||||||
Configuration interaction | CID | 1703 | 1703 | 1724 | 1729 | 1658 | |||||||||||||||
CISD | 1701 | 1723 | 1728 | 1656 | |||||||||||||||||
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 | 1698 | 1720 | 1724 | 1741 | 1653 | 1653 | 1674 | 1730 | 1678 | 1663 | 1663 | |||||||||
QCISD(T) | 1723 | 1676 | 1661 | 1629 | 1638 | ||||||||||||||||
Coupled Cluster | CCD | 1700 | 1700 | 1721 | 1726 | 1743 | 1654 | 1654 | 1676 | 1732 | 1680 | 1665 | 1633 | 1643 | |||||||
CCSD(T) | 1723 | 1676 | 1661 | 1658 | 1629 | 1638 | 1641 | 1661 | |||||||||||||
CCSD(T)=FULL | 1723 | 1662 | 1646 | ||||||||||||||||||
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 | 1675 | 1684 | 1668 | 1669 | 1684 | 1665 | 1668 | ||
density functional | B3LYP | 1678 | 1685 | 1671 | 1673 | 1688 | 1667 | 1672 | ||
PBEPBE | 1650 | |||||||||
Moller Plesset perturbation | MP2 | 1671 | 1675 | 1662 | 1661 | 1681 | 1662 | 1675 |