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
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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) 6-311+G(3df,2p) TZVP Def2TZVPP 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   839 840 845 842 842 838 840
density functional LSDA 963 779 779 770 786 788 769 770 772 789       781 771   767  
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   802 805 815 807   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     796   665                          
PBEPBE 985 806 806 798 815 818 799 803 805 820     800 810 802      
PBE1PBE         667                          
HSEh1PBE   630     667   655               656      
TPSSh         683   670     833         671      
wB97X-D     811   826   815   819     817   815 821     819
B97D3   817     830   815   821   816       820     816
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
Moller Plesset perturbation MP2 1121 847 847 834 832 848   826 839 836   834 821 842 824   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) 6-311+G(3df,2p) TZVP Def2TZVPP 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) 6-311+G(3df,2p) TZVP Def2TZVPP 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)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ 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.