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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
carbonate CO3-- HCO3- bicarbonate anion

Bonding changes

Bond type C=O changed by +1
Bond type C-O changed by -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 1982
G3 1989
G3B3 1995
G3MP2  
G4 1986
CBS-Q 1989

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 2809 2205 2205 2078 2138 2154 2040 2122 2141 2165   2073 2085 2162 2110 2044 2053
density functional BLYP 2852 2279 2279 2141 2183 2196 1994 2144 2160 2197       2200 2109    
B3LYP 2833 2257 2257 2123 2170 2184 2009 2136 2153 2187   2063 2073 2188 2107 2009 2016
B3LYPultrafine         2170                       2016
B3PW91 2826 2246 2246 2117 2167 2180 2022 2135 2153 2186       2186 2113    
mPW1PW91 2823 2242 2242 2114 2165 2179 2024 2135 2153 2185       2184 2114    
M06-2X     2224   3080                        
PBEPBE 2846 2264 2264 2131 2177 2191 2002 2141 2158 2193     2075 2195 2112    
PBE1PBE         2163                        
HSEh1PBE   2767         2546               2624    
TPSSh         2171   2019     2189         2115    
wB97X-D     2241   2163       2151     2067   2019 2110   2028
B97D3   2269     2187   2021   2170   2032       2126   2026
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 2908 2260 2260 2111 2149 2178 2009 2133 2172 2174   2075 2077 2196 2113 2002  
MP2=FULL 2908 2260 2260 2111 2149 2179 2009 2133 2172 2175       2197 2116    
MP3         2150   2141                    
MP3=FULL         2150   2033                    
MP4   2267     2157       2181                
B2PLYP         2161                   2109    
Configuration interaction CID   2246 2246 2101 2146     2133                  
CISD   2246 2246 2102 2147     2134                  
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   2261 2261 2111 2153 2183 2020 2139 2176                
QCISD(T)         2156                        
Coupled Cluster CCD   2258 2258 2108 2151 2180 2029 2138 2175 2177              
CCSD         2153                        
CCSD(T)         2156                        
CCSD(T)=FULL         -8888                        
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         2009 2071 2014 2073 2029 2029
density functional B3LYP         2035 2085 2036 2085 2057 2057
Moller Plesset perturbation MP2         2020 2063 2023 2064 2042 2042
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.