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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Hydroperoxy anion HO2- H2O2 Hydrogen peroxide

Bonding changes

Bond type H-O changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2  
G3  
G3B3 1537
G3MP2 1496
G4 1532
CBS-Q  

Proton Affinities in kJ/mol
Methods with standard basis sets
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 2134 1674 1674 1575 1639 1655 1586 1626 1644 1665   1606 1616 1657 1633 1617 1587 1596 1598
density functional LSDA 2164 1734 1734 1616 1656 1668 1541 1619 1634 1675       1673 1612   1538 1543  
BLYP 2156 1750 1750 1630 1667 1678 1542 1632 1646 1685       1682 1620        
B1B95 2168 1734 1734 1627 1662 1684 1581 1680 1661 1692       1687 1632   1569 1575  
B3LYP 2169 1732 1732 1617 1661 1673 1557 1630 1645 1681   1588 1597 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 1661 1674 1572 1634 1653 1685       1677 1633        
M06-2X     1711   1651                            
PBEPBE 2162 1747 1747 1630 1670 1682 1555 1637 1653 1689     1601 1685 1630        
PBE1PBE         1663                            
HSEh1PBE   1727     1662   1570               1633        
TPSSh         1664   1568     1684         1631        
wB97X-D     1727   1664   1572   1653     1602     1635     1579  
B97D3   1748     1676   1569   1661   1577       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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 2209 1737 1737 1614 1651 1677   1638 1670 1675   1608 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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   1736 1736 1610 1651 1677 1572 1640 1672 1675       1692 1640        
QCISD(T)         1651                 1694 1640   1559 1567  
Coupled Cluster CCD   1738 1738 1616 1655 1680 1583 1644 1675 1678       1695 1643   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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

Proton Affinities in kJ/mol
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         1543 1600 1542 1599 1554 1554
density functional B3LYP         1568 1609   1603 1583 1584
Moller Plesset perturbation MP2         1562 1599 1558 1593 1577 1576
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.