National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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IIExperimental data
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XIXIndex of properties
XXH-bond dimers
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III.D.11.

Calculated Proton Affinity

Name Species   Species Name
Boron monohydride BH BH2+ Boron dihydride cation

Bonding changes

Bond type H-B changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G2 957
G3 946
G3B3 946
G4 949
CBS-Q 952

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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 1079 893 893 913 924 928 921 916 920 928 920 914 920 921 915 920 921
density functional LSDA 1114 912 912 937 941 942 930 927 930 943 928 923 929   923 929  
SVWN   912     941 942 930 927 930 943   923 929   923 929  
BLYP 1131 952 952 973 980 982 968 965 968 982 967 957 968        
B1B95 1127 948 948 969 975 975 967 965 968 979 966 959 968     968  
B3LYP 1132 953 953 975 982 984 973 969 973 985 972 962 972 973 963 972 973
B3LYPultrafine         982             962 972   963 972  
B3PW91 1116 934 934 957 963 965 956 954 957 966 956 949 957        
mPW1PW91 1112 932 932 954 961 963 953 951 954 964 953 946 953   948 953  
M06-2X 1151 974 1369 989 996 999 988 983 987 998 986 980 986   980 986  
PBEPBE 1114 928 928 949 955 957 944 943 946 957 944 936 944   937 944  
PBEPBEultrafine         955             936 944   937 944  
PBE1PBE 1114 930 930 951 958 958 950 948 951 961 950 943 950   944 950  
HSEh1PBE 1115 930 930 952 959 961   949 952 962 951 944 951   945 951  
TPSSh         978   970     884     970        
wB97X-D     949   983       976       975     975  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 1121 927 927 947 961 975 968 950 964 974 966 955 969 972 956 969 972
MP2=FULL 1121 927 927 947 960 975 968 950 964 974 967 955 973 974 957 973 974
MP3         968                        
MP3=FULL         967   976                    
MP4   936     969       974   977 965 977   966 977  
MP4=FULL   936     969       974     965 981   966 981  
Configuration interaction CID   934 934 954 967     956                  
CISD   934 934 954 966     954                  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   935 935 955 968 985 977 956 973 982 976 964 976   965 976  
QCISD(T)         968           976 964 975   964 975  
Coupled Cluster CCD   935 935 956 969 986 979 958 974 984 978 966 978   966 978  
CCSD         968           976 964 976 979 965 976 979
CCSD=FULL         967           976 965 980 980 965 981 980
CCSD(T)         968           976 964 975 977 964 975 977
CCSD(T)=FULL         967           976 964 979 979 964 980 979
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

Proton Affinities in kJ/mol
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 912 924 905 918 905 906
density functional B3LYP 962 972 956 966 958 960
Moller Plesset perturbation MP2 944 960 939 955 939 939
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.