return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Proton Affinity > Calculated Proton affinity OR Calculated > Energy > Ion > Calculated Proton affinity

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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF     1745           1685 1673       1754
density functional LSDA                           1601
BLYP                            
B1B95                           1651
B3LYP                 1690 1642        
B3LYPultrafine                         1631  
mPW1PW91                           1663
M06-2X   1653 1659                      
PBEPBE                           1611
PBE1PBE     1641                      
HSEh1PBE     1639 1635               1654    
TPSSh     1622 1618               1636    
wB97X-D   1654   1651   1672     1714   1651 1669 1657  
B97D3     1587 1586   1603   1593       1600 1592  
3-21G 3-21G* 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-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2     1606   1612       1788 1761       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) 6-311+G(3df,2p) TZVP Def2TZVPP 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.