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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Boron atom B BH+ boron monohydride cation

Bonding changes

Bond type H-B gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G4 1049

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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF     958         954       743
density functional SVWN 981   1013 1002       998        
BLYP     1085                 715
B1B95                       716
B3LYP               1065       718
B3LYPultrafine                     1067  
B3PW91                       725
mPW1PW91                       725
M06-2X   1104 1104                  
PBEPBE                       713
PBE1PBE     1039                  
HSEh1PBE 1010   1040 1032           1031    
TPSSh     1078 727     1082     1068    
wB97X-D   702 1038 1030   1030   1028 1030 1030 1030  
B97D3 1094   1117     1111         723  
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2     1011   1001     1018       727
MP2=FULL                       731
MP3                        
MP3=FULL     1025 1035                
MP4                   1044    
B2PLYP     728                  
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD                       707
QCISD(T)                       706
Coupled Cluster CCD                       707
CCSD(T)                       706
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP 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.