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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Ethylene oxide C2H4O CH3CHOH+ acetaldehyde, protonated

Bonding changes

Bond type C-O changed by -1
Bond type H-O gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 686
G3 689
G3B3 701
G4 851
CBS-Q 847

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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 1007 934 934 937 912 931 924 914 932 935 926 934 931 927 928
density functional LSDA 976 890 890 877 855 869 852 848 865 870   868 859 852  
SVWN   890     855   852                
BLYP 999 915 915 904 894 908 888 888 903 911   906 898 886  
B1B95 972 892 892 885 873 853 870 865 881 886   883 883 876  
B3LYP 991 914 914 905 891 907 890 888 903 910 895 905 899 890 893
B3LYPultrafine         891               899   893
B3PW91 985 908 908 901 884 900 886 881 898 902   899 894 887 889
mPW1PW91 982 909 906 900 885 901 888 882 896 901   901 896 885  
M06-2X     -1383   862         880     869   866
PBEPBE 990 902 902 894 879 894 877 874 890 896   892 885 875 878
PBEPBEultrafine         879                    
PBE1PBE         877                    
HSEh1PBE   904     879   881           889    
TPSSh         876   877     894     885    
wB97X-D     916   890   892   903   897 895 901   897
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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 1038 909 909 892 867 890 718 865 890 883 881 895 876 870 866
MP2=FULL   909     867 890 873 865 890 884   895 877   868
MP3         878   912                
MP3=FULL         878   888                
MP4         879                    
B2PLYP         884         902     892   885
B2PLYP=FULLultrafine         897                    
Configuration interaction CID         886                    
CISD   765     887                    
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 aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   918     885 907 892 884 907 902   912 897   888
QCISD(T)         880                    
Coupled Cluster CCD         879             906      
CCSD         883         901     895    
CCSD=FULL         883         902     896    
CCSD(T)         880 903                  
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 aug-cc-pVDZ aug-cc-pVTZ

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 924 903 924 909 931 931
density functional B3LYP 890 882 889 884 899 899
Moller Plesset perturbation MP2 875 855 871 857 882 882
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.