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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 | |
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Hydroperoxy anion | HO2- | → | H2O2 | Hydrogen peroxide |
Bonding changes |
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Bond type H-O changed by +1 |
composite | G4 | 1532 |
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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 | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 2134 | 1674 | 1674 | 1575 | 1639 | 1655 | 1586 | 1626 | 1644 | 1665 | 1606 | 1657 | 1633 | 1617 | 1587 | 1596 | 1598 | 1596 | |
density functional | LSDA | 2164 | 1616 | 1656 | 1668 | 1541 | 1619 | 1634 | 1675 | 1673 | 1612 | 1538 | 1543 | |||||||
BLYP | 2156 | 1750 | 1750 | 1630 | 1667 | 1678 | 1542 | 1632 | 1646 | 1685 | 1682 | 1621 | ||||||||
B1B95 | 2166 | 1725 | 1725 | 1616 | 1662 | 1649 | 1571 | 1636 | 1651 | 1683 | 1678 | 1632 | 1569 | 1575 | ||||||
B3LYP | 2169 | 1732 | 1732 | 1617 | 1661 | 1673 | 1557 | 1630 | 1645 | 1681 | 1588 | 1676 | 1624 | 1600 | 1554 | 1560 | 1562 | |||
B3LYPultrafine | 1661 | 1560 | ||||||||||||||||||
B3PW91 | 2171 | 1730 | 1730 | 1620 | 1665 | 1677 | 1572 | 1636 | 1652 | 1685 | 1680 | 1634 | ||||||||
mPW1PW91 | 2172 | 1727 | 1727 | 1618 | 1664 | 1677 | 1574 | 1637 | 1653 | 1685 | 1680 | 1635 | ||||||||
M06-2X | 1711 | 1651 | ||||||||||||||||||
PBEPBE | 2162 | 1747 | 1630 | 1670 | 1682 | 1555 | 1638 | 1653 | 1689 | 1685 | 1630 | |||||||||
PBE1PBE | 1663 | |||||||||||||||||||
HSEh1PBE | 1726 | 1662 | 1570 | 1633 | ||||||||||||||||
TPSSh | 1664 | 1568 | 1683 | 1631 | ||||||||||||||||
wB97X-D | 1728 | 1664 | 1572 | 1653 | 1602 | 1635 | 1579 | |||||||||||||
B97D3 | 1748 | 1676 | 1569 | 1661 | 1577 | 1605 | 1640 | 1572 | ||||||||||||
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 | 2209 | 1737 | 1737 | 1614 | 1651 | 1677 | 1567 | 1638 | 1670 | 1675 | 1608 | 1691 | 1636 | 1557 | 1564 | ||||
MP2=FULL | 2209 | 1737 | 1737 | 1614 | 1651 | 1677 | 1567 | 1638 | 1671 | 1676 | 1691 | 1639 | 1568 | |||||||
MP3 | 1654 | |||||||||||||||||||
MP3=FULL | 1654 | 1586 | ||||||||||||||||||
MP4 | 1738 | 1651 | 1673 | 1638 | ||||||||||||||||
B2PLYP | 1654 | 1626 | ||||||||||||||||||
Configuration interaction | CID | 1729 | 1729 | 1609 | 1652 | 1642 | ||||||||||||||
CISD | 1727 | 1727 | 1606 | 1650 | 1641 | |||||||||||||||
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 | 1736 | 1736 | 1610 | 1651 | 1677 | 1572 | 1640 | 1672 | 1675 | 1692 | 1640 | ||||||||
QCISD(T) | 1652 | 1694 | 1640 | 1559 | 1567 | |||||||||||||||
Coupled Cluster | CCD | 1738 | 1738 | 1616 | 1655 | 1680 | 1583 | 1644 | 1675 | 1678 | 1695 | 1644 | 1575 | 1584 | ||||||
CCSD | 1652 | |||||||||||||||||||
CCSD(T) | 1652 | 1694 | 1640 | 1560 | 1568 | |||||||||||||||
CCSD(T)=FULL | 1652 | |||||||||||||||||||
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 | 1600 | 1542 | 1599 | 1554 | 1554 | 1616 | |||
density functional | B3LYP | 1568 | 1609 | 1563 | 1603 | 1583 | 1584 | 1597 | ||
PBEPBE | 1601 | |||||||||
Moller Plesset perturbation | MP2 | 1562 | 1599 | 1558 | 1593 | 1577 | 1576 | 1608 |