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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
formaldehyde anion H2CO- CH2OH Hydroxymethyl radical

Bonding changes

Bond type C=O lost 1
Bond type H-O gained 1
Bond type C-O gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 1473
G3 1477
G3B3 1479
G4 1476
CBS-Q 1472

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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 2023 1641 1641 1595 1603 1620 1556 1584 1605 1624 1573 1611 1589 1550  
density functional SVWN                     1484        
BLYP 1970 1604 1604 1555 1567 1581   1531 1549 1584   1563 1530    
B1B95 1967 1609 1609 1565 1571 1590   1577 1567 1594   1577 1547 1488 1481
B3LYP 1975 1609 1609 1562 1574 1588   1542 1561 1592 1521 1573 1543 1484 1480
B3LYPultrafine         1574                   1415
B3PW91 1975 1608 1608 1562 1575 1589   1547 1565 1593   1577 1550    
mPW1PW91 1977 1607 1610 1565 1575 1589   1547 1569 1596   1577 1551    
M06-2X     1569                        
PBEPBE 1970 1598 1598 1551 1564 1578   1531 1549 1582   1562 1532    
PBE1PBE         1574                    
TPSSh         1576   1503     1593     1550    
wB97X-D     1612   1578   1510   1568   1533 1510 1554   1510
B97D3   1610     1577       1564           1479
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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 2051 1627 1627 1566 1572 1598   1548 1580 1592 1538 1586 1551   1492
MP2=FULL 2052 1627 1627 1566 1572 1598   1548 1580 1592   1587 1554    
MP3         1587   1613                
MP3=FULL         1587   1528                
MP4   1632     1578       1585            
B2PLYP                         1546    
Configuration interaction CID   1642 1642 1585 1592     1571              
CISD   1641 1641 1584 1590     1569              
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 aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   1640 1640 1581 1587 1612 1523 1564 1594 1606   1600 1567    
QCISD(T)         1583             1597 1562 1495 1449
Coupled Cluster CCD   1641 1641 1582 1589 1614 1528 1566 1596 1608   1602 1570    
CCSD         1588                    
CCSD(T)         1583             1598 1562 1441 1497
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 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 1565 1574 1557 1566 1572 1572
density functional B3LYP 1534 1547 1518 1529 1539 1539
Moller Plesset perturbation MP2 1532 1538 1516 1524 1536 1535
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.