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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
magnesium oxide anion MgO- MgOH magnesium hydroxide

Bonding changes

Bond type O=Mg lost 1
Bond type H-O gained 1
Bond type O-Mg gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G4 1670

Proton Affinities in kJ/mol
Methods with standard basis sets
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF     1745         1685       1754
density functional LSDA                       1601
SVWN 1576   1586 1584       1668        
BLYP     1592                  
B1B95                       1651
B3LYP               1690        
B3LYPultrafine                     1631  
mPW1PW91                       1663
M06-2X   1657 1659                  
PBEPBE                       1611
PBE1PBE     1641                  
HSEh1PBE     1639 1635           1654    
TPSSh     1622 1618     1634     1636    
wB97X-D   1654 1655 1651   1672   1714 1651 1669 1657  
B97D3 1586   1587     1603         1592  
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2     1606   1612     1788       1642
MP3       1720                
MP3=FULL     1692 1693                
MP4                   1592    
B2PLYP     1651             1670    
Coupled Cluster CCSD(T)                       1655
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z
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.