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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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 1686 1686   1635 1638 1567 1614   1638 1563 1585 1584 1626 1598 1558  
ROHF                                
density functional LSDA       1522     1482                  
BLYP 1605   1562 1564 1566 1451 1523             1504    
B3LYP 1615 1615 1569 1570 1573 1471 1536   1572   1499 1500 1554 1517 1457  
B3LYPultrafine                               1388
B3PW91 1610 1610 1568 1564 1571 1479 1539   1569       1555 1521    
mPW1PW91 1610     1569 1572 1481 1540           1556 1524    
M06-2X   1598   1559                        
PBEPBE                       1486        
PBE1PBE       1569                        
HSEh1PBE 1612     1569   1477               1521    
TPSSh       1577   1487     1579         1531    
wB97X-D   1614   1570   1484   1543     1508   1484 1525    
B97D3 1609     1570   1479   1540   1477       1522   1450
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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 1625 1625 1558 1545 1561 1458 1521   1545   1491 1477 1544 1496 1434  
MP2=FULL 1625     1545 1562 1458 1520           1545      
MP3                                
MP3=FULL       1581   1505                    
B2PLYP       1566                   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) 6-311+G(3df,2p) TZVP Def2TZVPP 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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ

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         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.