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
Ketene CH2CO CH3CO+ acetyl cation

Bonding changes

Bond type H-C changed by +1
Bond type C=O lost 1
Bond type C=C lost 1
Bond type C-C gained 1
Bond type C#O gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G4 785
CBS-Q 777

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
hartree fock HF 1062 817 817 810 842 846 835 839 842 852 839 845 842 842 838 840
density functional LSDA 963 779 779 770 786 788 769 770 772 789   781 771   767  
SVWN   608     638   622       768          
BLYP 989 813 813 802 819 822 799 803 805 823   812 802      
B1B95 986 804 804 798 826 820 805 809 811 823   815 818   812 816
B3LYP 994 809 809 799   822 803 806 809 824 802 815 807   800 804
B3LYPultrafine         819                     804
B3PW91 992 806 806 800 820 823 808 811 813 826   818 813      
mPW1PW91 994 809 806 800 823 826 811 815 814 827   822 816      
M06-2X     811   665                      
PBEPBE 985 806 806 798 815 818 799 803 805 820   810 802      
PBE1PBE         667                      
HSEh1PBE   630     667   655           656      
TPSSh         683   670     833     671      
wB97X-D     811   826       819       821     819
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
Moller Plesset perturbation MP2 1121 847 847 834 832 848   826 839 836 834 842 824   822  
MP2=FULL   847     832 848 830 825 838 838   842 824     818
MP3         829                      
MP3=FULL         683   685                  
MP4         836                      
B2PLYP         682               813      
Configuration interaction CID         836                      
CISD         836                      
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
Quadratic configuration interaction QCISD   840     836 852 836 832 845 842   848        
QCISD(T)         832                      
Coupled Cluster CCD         836             848        
CCSD         835                      
CCSD(T)         832                      
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

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 824 855 815 844 808 808
density functional B3LYP 798 822 791 811 788 789
Moller Plesset perturbation MP2 838 838 830 828 824 824
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.