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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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF     958           954 954       743
density functional BLYP     1085                     715
B1B95                           716
B3LYP                 1065 1066       718
B3LYPultrafine                         1067  
B3PW91                           725
mPW1PW91                           725
M06-2X   1080 1104                      
PBEPBE                   1029       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 1108   1111   1112       1109 723  
3-21G 3-21G* 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-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2     1011   1001       1018 1025       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) 6-311+G(3df,2p) TZVP Def2TZVPP 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) 6-311+G(3df,2p) TZVP Def2TZVPP 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.