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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
formaldehyde anion H2CO- CH3O Methoxy radical

Bonding changes

Bond type H-C changed by +1
Bond type C=O lost 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  
G3  
G3B3  
G4 1443

Proton Affinities in kJ/mol
Methods with standard basis sets
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 1686 1686   1635 1638 1567 1614   1638 1585 1626 1598 1558  
density functional SVWN                   1446        
BLYP 1605   1562 1564 1566   1523         1504    
B3LYP 1615 1615 1569 1570 1573   1536   1572 1499 1554 1517 1457  
B3LYPultrafine                           1388
B3PW91 1610 1610 1568 1564 1571   1539   1569   1555 1521    
mPW1PW91 1610     1569 1572   1540       1556 1524    
M06-2X   1559                        
PBE1PBE       1569                    
TPSSh       1577   1487     1579     1531    
wB97X-D   1614   1570   1484   1543   1508 1484 1525   1480
B97D3 1609     1570       1540           1450
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 1625 1625 1558 1545 1561   1521   1545 1491 1544 1496    
MP2=FULL 1625     1545 1562   1520       1545      
MP3                            
MP3=FULL       1581   1505                
B2PLYP                       1513    
Configuration interaction CID       1589     1567              
CISD       1588                    
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 1650       1594 1499 1560 1572     1579      
QCISD(T)                            
Coupled Cluster CCD       1581     1559              
CCSD       1582                    
CCSD(T)                            
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 1608 1605 1598 1594    
density functional B3LYP 1538 1542   1524   1536
Moller Plesset perturbation MP2 1518 1506   1490 1515 1515
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.