Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Home > Ions > Proton Affinity > Calculated Proton affinity OR Calculated > Energy > Ion > Calculated Proton affinity |
Name | Species | Species | Name | |
---|---|---|---|---|
phenyl anion | C6H5- | → | C6H6 | Benzene |
Bonding changes |
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Bond type H-C changed by +1 |
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 | 2090 | 1759 | 1759 | 1761 | 1751 | 1756 | 1698 | 1720 | 1726 | 1753 | 1709 | 1726 | 1717 | 1708 | 1690 | 1700 | 1701 | ||
density functional | BLYP | 2032 | 1743 | 1743 | 1745 | 1731 | 1735 | 1655 | 1691 | 1696 | 1727 | 1673 | 1699 | 1683 | ||||||
B1B95 | 2049 | 1746 | 1746 | 1752 | 1735 | 1735 | 1676 | 1702 | 1706 | 1733 | 1689 | 1708 | 1697 | 1669 | 1678 | |||||
B3LYP | 2047 | 1750 | 1750 | 1753 | 1739 | 1743 | 1671 | 1701 | 1706 | 1736 | 1685 | 1709 | 1695 | 1684 | 1664 | 1673 | 1674 | |||
B3LYPultrafine | 1739 | 1709 | 1695 | 1664 | 1673 | |||||||||||||||
B3PW91 | 2052 | 1746 | 1746 | 1752 | 1737 | 1740 | 1679 | 1703 | 1708 | 1735 | 1691 | 1710 | 1699 | |||||||
mPW1PW91 | 2055 | 1747 | 1747 | 1753 | 1738 | 1742 | 1680 | 1704 | 1709 | 1737 | 1693 | 1712 | 1700 | 1673 | 1682 | |||||
M06-2X | 2053 | 1739 | 1739 | 1744 | 1724 | 1727 | 1664 | 1688 | 1693 | 1720 | 1676 | 1696 | 1682 | 1658 | 1665 | |||||
PBEPBE | 1825 | 1735 | 1735 | 1740 | 1724 | 1728 | 1657 | 1688 | 1692 | 1722 | 1673 | 1696 | 1681 | 1650 | 1657 | |||||
PBEPBEultrafine | 1725 | 1696 | 1681 | 1650 | 1658 | |||||||||||||||
PBE1PBE | 2058 | 1744 | 1744 | 1750 | 1734 | 1734 | 1675 | 1700 | 1705 | 1733 | 1688 | 1708 | 1695 | 1669 | 1676 | |||||
HSEh1PBE | 2057 | 1745 | 1745 | 1750 | 1734 | 1738 | 1449 | 1700 | 1705 | 1733 | 1687 | 1708 | 1695 | 1668 | 1676 | |||||
TPSSh | 1737 | |||||||||||||||||||
wB97X-D | 1757 | 1744 | 1682 | 1713 | 1695 | 1682 | 1704 | 1685 | ||||||||||||
B97D3 | 1751 | 1742 | 1675 | 1710 | 1677 | 1691 | 1700 | 1677 | ||||||||||||
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 | 2122 | 1759 | 1759 | 1754 | 1738 | 1753 | 1675 | 1696 | 1708 | 1731 | 1709 | 1688 | 1653 | 1437 | |||||
MP2=FULL | 2122 | 1759 | 1759 | 1754 | 1739 | 1755 | 1676 | 1696 | 1710 | 1734 | 1710 | 1695 | 1654 | 1442 | ||||||
MP3 | 1747 | |||||||||||||||||||
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 | 1770 | 1761 | 1688 | 1718 | |||||||||||||||
Coupled Cluster | CCD | |||||||||||||||||||
CCSD(T) | 1742 | 1695 | ||||||||||||||||||
CCSD(T)=FULL | 1743 | 1716 | 1477 | |||||||||||||||||
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 | 1717 | 1708 | 1711 | 1703 | 1722 | 1722 | 1709 | ||
density functional | B3LYP | 1706 | 1693 | 1694 | 1682 | 1715 | 1715 | 1686 | ||
PBEPBE | 1673 | |||||||||
Moller Plesset perturbation | MP2 | 1698 | 1687 | 1703 | 1703 | 1678 |