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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
methylperoxy anion CH3OO- CH3OOH Methyl peroxide

Bonding changes

Bond type H-O gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 1511
G3 1514
G3B3  
G3MP2  
G4 1516

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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 2097 1644 1644 1567 1614 1630 1575 1600 1618   1591 1626 1608 1596 1574 1582
density functional LSDA 2113 1655 1655 1573 1600 1611 1515 1555 1572 1616   1597 1558   1509  
SVWN   1655     1600   1515       1537          
BLYP 2094 1681 1681 1598 1622 1634 1529 1580       1618 1579      
B1B95 2121 1672 1672 1592 1612 1635 1553 1591 1607 1641   1625 1583   1537  
B3LYP 2124 1676 1676 1593 1622 1635 1543 1587 1603 1640 1566 1623 1588     1544
B3LYPultrafine                               1544
B3PW91 2124 1674 1674 1594 1625 1637 1556 1592 1609     1628 1596      
mPW1PW91 2125 1669 1669 1590 1622 1635 1554 1591 1611     1625 1595      
M06-2X     1615   1615                      
PBEPBE 2102   1675           1598              
PBE1PBE         1623                      
HSEh1PBE   1671     1622   1552           1594      
TPSSh         1624   1553     1642     1594      
wB97X-D     1678   1628   1559   1614   1580 1559 1601     1562
B97D3   1684     1632       1612             1551
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 2168 1694 1694 1599 1621 1646   1601 1633   1588 1646 1603   1544  
MP2=FULL   1694 1694 1599 1621 1647 1557 1601 1633     1647 1606      
MP3                                
MP3=FULL         1627   1575                  
MP4   1694     1621                      
B2PLYP         1619               1591      
Configuration interaction CID         1625                      
CISD         1623                      
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   1692 1692 1593 1622 1646   1604       1647        
Coupled Cluster CCD   1698 1698 1601 1628 1652   1611       1653        
CCSD(T)                                
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ

Proton Affinities in kJ/mol
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 1548 1588 1540 1581 1555 1555
density functional B3LYP 1566 1593 1544 1571 1575 1575
Moller Plesset perturbation MP2 1565 1587 1550 1571 1573 1573
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.