National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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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) 6-311+G(3df,2p) TZVP Def2TZVPP 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   920 935 914 920 921 915 920 921
density functional LSDA 1114 912 912 937 941 942 930 927 930 943   928   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   972 986 962 972 973 963 972 973
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 974 974 989 996 999 988 983 987 998   986   980 986   980 986  
PBEPBE 1114 928 928 949 955 957 944 943 946 957   944 957 936 944   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   975   976     974   976 975     975  
B97D3   852     879   869   869   1015       868     868  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP 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   966 983 955 969 972 956 969 972
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) 6-311+G(3df,2p) TZVP Def2TZVPP 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) 6-311+G(3df,2p) TZVP Def2TZVPP 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)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ 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.