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
Methylidyne CH CH2+ methylene 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 783
G3 773
G3B3 774
G4 779
CBS-Q 780

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 cc-pV(T+d)Z
hartree fock HF 833 702 702 716 735 741 737 733 739 745 738 736 742 742 736 742 742 761
ROHF   748 748   765 772 750 758       760 764         764
density functional LSDA 917 760 760 772 777 780 765 764 767 780   766 767 766 760 765 766 713
SVWN                     765              
BLYP 957 819 819 829 836 839 822 823 827 840   822 826         729
B1B95 922 788 788 800 808 802 800 800 803 813   799 804 803 795 802 802 737
B3LYP 946 811 811 822 831 834 821 821 824 835 822 819 825 824 815 823 824 736
B3LYPultrafine         831                     823    
B3PW91 916 780 780 794 803 807 796 795 799 808   796 800   735     744
mPW1PW91 912 777 777 790 800 804 793 792 797 805   793 797         746
M06-2X     250   748                          
PBEPBE 925 784 784 794 801 805 790 791 795 806   791 794 793     792 732
PBE1PBE         798                          
TPSSh         816   808     821     812          
wB97X-D     788   813       810       811     810    
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 cc-pV(T+d)Z
Moller Plesset perturbation MP2 879 740 740 751 773 789 782 767 781 789 783 775 787 791 772 787 791 746
MP2=FULL 879 740 740 751 773 789 782 767 781 790   775 791 792 737   792 751
MP3         782                          
MP3=FULL         782   793                      
MP4   753     785       794                  
B2PLYP                         819          
Configuration interaction CID   752 752 763 784     778                    
CISD   752 752 763 783     777                    
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 cc-pV(T+d)Z
Quadratic configuration interaction QCISD   754 754 764 785 802 795 779 794 801   789 799         734
QCISD(T)         786     725       789 798   784 797   731
Coupled Cluster CCD   753 753 764 786 804 797 780 795 803   790 801   786 800   735
CCSD         785             734 734          
CCSD(T)         786 752   725       789 798   784 797   731
CCSD(T)=FULL         786                     734    
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 cc-pV(T+d)Z

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 714 735 710 734 708 709
density functional B3LYP 810 822 808 822 804 805
Moller Plesset perturbation MP2 745 768 745 771 739 740
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.