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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Scandium atom Sc ScH+ Scandium monohydride cation

Bonding changes

Bond type H-Sc gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 895
CBS-Q 896

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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 1295 892 892 886 886 890 889 882 889 891   891 1011 889 894 891 893
ROHF   884 884 877 879 883 879 875 881     882   882 887 884 888
density functional LSDA 1127 918 918 910 910 913 906 914 917 914   911   910 910 912 911
BLYP 1175     939 939 942 936 942 946 942   941   939 946    
B1B95 1201   925 910 911 911 922 912 917 916   910   947 914   913
B3LYP 1194 923 923 909 910 913 906 912 917 914   908 997 906 912 908 910
B3LYPultrafine   923     910 913 906 912       908   906 910 908 910
B3PW91 1192 938 938 922 922 926 917 924 929 927   919   917 921    
mPW1PW91 1196 932 932 917 919 920 912 919 924 924   915   914 917 916 918
M06-2X 1215 882 1217 873 874 877 871 870 874 878   873   870 876 872 876
PBEPBE 1164 948 948 941 941 944 935 945 949 945   942 999 941 941 943 941
PBEPBEultrafine   948     941 944 935 945       942   941 941 943 941
PBE1PBE 1192   923 908 908 908 904 911 916 913   907   906 912 908 909
HSEh1PBE 1188 924 924 908 908 912 904 910 915 913   906   904 911 907 908
TPSSh   952 952 936 936 940 927 939   1081   938   929 931 932 931
wB97X-D     1213   1133   1065   1134     1079   1225 1067   1024
B97D3                     1097            
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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 1261 889 889 879 1093 894 889 1084 934 895   900 1057 891 902 896 902
MP2=FULL 1251 884 884 868 865 883 877 907 934 883   893   888 893 926 907
ROMP2 1258   887 876 876 895 890 910 936 898   899   892 903 896  
MP3         870   884         898   890 902    
MP3=FULL         863   878         895   894 899    
MP4   878     868       950     897   890 902 895 903
MP4=FULL   881     861       947         892 896 932 910
B2PLYP 1219 906 906 893 893 901 895 907 918 902   901   895 901 898 902
B2PLYP=FULL 1216 904 904 890 888 897 891 906 918 898   898   894 899 907 902
Configuration interaction CID   876 876 868 867     925                  
CISD   884 884 874 873     932                  
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 aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   884 884 875 873 890 886 932 957 893   900   894 906 898 906
QCISD(T)         873             900   893 904 898 905
QCISD(T)=FULL         868   880             896 900 935 913
Coupled Cluster CCD   876 876 868 867 884 881 925 950 888   896   890 902 895 903
CCSD         873             900   894 906 899 906
CCSD=FULL         870             901   900 904 937 917
CCSD(T)         873             900   893 904 898 905
CCSD(T)=FULL         868             899   896 900 935 913
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 aug-cc-pVDZ aug-cc-pVTZ

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         882   883   858 884
density functional B3LYP         898   899   945 897
Moller Plesset perturbation MP2         870   873   854 871
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.