National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.D.11.

Calculated Proton Affinity

Name Species   Species Name
formamide CHONH2 H2CONH2+ protonated formamide

Bonding changes

Bond type C-N lost 1
Bond type C=O lost 1
Bond type H-O gained 1
Bond type C-O gained 1
Bond type C=N gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G2 772
G3 774
G3B3 776
G4 777
CBS-Q 770

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 aug-cc-pVQZ
hartree fock HF 1042 852 852 828 829 848 833 822 842 852 834 846 844 841 833 839 839
density functional LSDA 1023 821 821 793 801 815 788 783 801 819 788 812 800   790 793  
SVWN   821     801 815 788 783 801 819   812 800   790 793  
BLYP 1022 836 836 809 817 831 800 801 817 835 802 827 814        
B1B95 1018 836 836 813 819 819 813 808 826 840 814 831 825   814    
B3LYP 1023 838 838 812 819 834 808 805 823 839 809 831 821 817 809 813 814
B3LYPultrafine         819             831 821   809 813  
B3PW91 1022 838 838 815 822 837 816 809 827 842 817 834 828        
mPW1PW91 1023 838 838 815 822 838 816 810 828 843 818 834 829   817 822  
M06-2X 1022 832 815 810 815 830 810 801 818 835 808 828 817   812 811  
PBEPBE 1023 832 832 807 815 830 803 801 819 835 805 826 817   804 808  
PBEPBEultrafine         815             826 817   804 809  
PBE1PBE 1025 836 836 812 819 819 813 807 826 840 815 832 826   815 819  
HSEh1PBE 1024 836 836 812 818 835   807 825 840 814 831 825   814 818  
TPSSh                   843              
wB97X-D     843   825       831       832     826  
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 aug-cc-pVQZ
Moller Plesset perturbation MP2 1038 835 835 801 806 830 804 796 824 825 810 830 815 807 798 802  
MP2=FULL 1038 835 835 801 806 830 804 796 824 826 810 830 817 809 799 805 804
MP3         823   859                    
MP4   841     812       829   815 835 820   803 807  
MP4=FULL   841     812       830     836 822   804 809  
Configuration interaction CID   852 852 822 824                        
CISD   852 852 821 823     815                  
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 aug-cc-pVQZ
Quadratic configuration interaction QCISD   851 851 818 821 844 820 811 838 840 825 843 830   814 819  
QCISD(T)         818           822 841 827   810 814  
Coupled Cluster CCD   851 851 819 822 845 823 812 840 841 827 845 832   816 821  
CCSD         822           826 844 832   815 820  
CCSD=FULL         822           827 844 833   816 823  
CCSD(T)         819           823 842 827   811    
CCSD(T)=FULL         819           823 842 829   811 816  
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 aug-cc-pVQZ

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 824 822 822 823 827 826
density functional B3LYP 806 811 802 807 810 810
Moller Plesset perturbation MP2 792 794 787 792 793 792
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.