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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
boron trihydride anion BH3- BH4 borohydride

Bonding changes

Bond type H-B changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G4 1335

Proton Affinities in kJ/mol
Methods with standard basis sets
3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ
hartree fock HF   1423         1383      
density functional BLYP   1473                
B3LYP             1398      
B3LYPultrafine                   1378
M06-2X 1040                  
PBE1PBE   1449                
TPSSh   1462 1393     1472     1419  
wB97X-D 1425 1457 1389   1422   1403 1379 1413 1389
3-21G* 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   1441   1391     1395      
MP3     1411              
MP3=FULL   1446 1385              
B2PLYP                 1404  
Coupled Cluster CCSD   1388                
CCSD(T)=FULL   1444                
3-21G* 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.