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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
methylperoxy anion CH3OO- H2OH2CO water formaldehyde dimer

Bonding changes

Bond type H-C changed by -1
Bond type C-O lost 1
Bond type O-O lost 1
Bond type H-O gained 2
Bond type C=O gained 1
Bond type H.O gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 1768
G3B3  
G3MP2  
G4 1764

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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 2041 1807     1859             1859 1869       1855
density functional BLYP         1813                        
B1B95 2083 1807 1807 1775 1813 1847   1804 1835 1855       1841 1810 1769  
B3LYP   1812     1821   1773     1855   1800 1806       1781
B3LYPultrafine         1821                       1781
M06-2X     1802   1816                        
PBEPBE   1799     1802   1746           1781        
PBE1PBE         1814                        
HSEh1PBE   1802     1814   1774               1813    
TPSSh         1804   1761     1837         1801    
wB97X-D     1819   1831   1789   1845     1815   1789 1832   1798
B97D3   1824     1833   1782   1841   1796       1827   1787
STO-3G 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   1869     1854   1814 1842       1847 1840       1806
MP3             1769                    
MP3=FULL         1850                        
B2PLYP         1832                   1829    
STO-3G 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                           1890      
Coupled Cluster CCD                           1894      
CCSD(T)         1842                        
STO-3G 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               1832 1776  
density functional B3LYP               1776    
Moller Plesset perturbation MP2               1810 1799  
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.