National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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III.D.11.

Calculated Proton Affinity

Name Species   Species Name
ketenyl radical HCCO CH2CO+ Ketene cation

Bonding changes

Bond type H-C changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G2 797
G3 794
G3B3 800
G4 803
CBS-Q 787

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 1000 824 824 825 863 870 860 859 862 873 858 864 863 859 862
ROHF 1008 849 849 848 871 876 865 865 869 878   869 868 862 866
density functional LSDA 965 781 785 778 790 793 776 774 777 793   784 777 772  
SVWN   775     790   776       774        
BLYP 987 823 823 815 825 829 806 809 813 828   816 810    
B1B95 983 814 814 814 827 830 815 816 820     821 819    
B3LYP 992 821 821 817 830 834   816 820 834 815 823 818 811 815
B3LYPultrafine         830                   815
B3PW91 992 818 818 818 831 835 821 821 825 836   827 824    
mPW1PW91 995 817 817 818 833 836 822 823 827 838   829 826    
M06-2X     826   826                    
PBEPBE 985 816 816 811 821 825 806 808 812 825   815 810    
PBE1PBE         829                    
HSEh1PBE   811     829   818           822    
TPSSh                   843          
wB97X-D     819   838       831       833   831
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 1091 880 880 886 844 861   834 849 845 848 848 834 828  
MP2=FULL 1091 880 880 885 844 861 843 833 849 846   848 836    
MP3         844                    
B2PLYP         834               824    
Configuration interaction CID   855 855 848 855     848              
CISD   851 851 845 853     847              
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   849 849   847 865 849 840 856 852   856      
QCISD(T)         840                    
Coupled Cluster CCD   859 859 855 852 869 854 844 859 855   859      
CCSD(T)         841               834    
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 837 872 821 863 815 815
density functional B3LYP 814 827 804 818 803 803
Moller Plesset perturbation MP2 881 839 873 834 856 859
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.