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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Carbon dioxide anion CO2- HOCO Hydrocarboxyl radical

Bonding changes

Bond type C=O lost 2
Bond type C-O gained 2
Bond type H-O gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G4 1338

Proton Affinities in kJ/mol
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ
hartree fock HF         1429         1401      
ROHF         1430                
density functional LSDA 1841     1376 1409   1376            
SVWN                   1346      
BLYP         1438                
B3LYP                 1452 1377      
B3LYPultrafine                         1354
M06-2X     1424                    
PBE1PBE         1429                
TPSSh         1435 1365     1454     1412  
wB97X-D     1462   1432 1367   1427   1387 1367 1412 1376
B97D3   1473     1445     1437         1377
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2         1418   1403     1389      
MP3                          
MP3=FULL         1429 1383              
B2PLYP                       1405  
Coupled Cluster CCSD                          
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ
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.