National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
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XOlder CCCBDB versions
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XIII Vibrations
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XVEntropy data
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XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF 833 748 748 766 762 769 760 755 739 745   738 741 757 761 742 752 742 742 761
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
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 946 811 811 822 831 834 821 821 824 745   735 735 819 825 824 725 823 824 736
B3LYPultrafine         831                         823    
B3PW91 916 780 780 794 803 807 796 795 799 808       796 800         744
mPW1PW91 912 777 777 790 800 804 793 792 797 805       793 797         746
M06-2X     801   748                              
PBEPBE 925 784 784 794 801 805 790 791 795 806     792 791 794 793     792 732
PBE1PBE         798                              
TPSSh         816   808     821         812          
wB97X-D     788   813   807   810     808   807 811     810    
B97D3   815     834   825   831   828       828     825    
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 aug-cc-pVQZ cc-pV(T+d)Z
Moller Plesset perturbation MP2 879 740 740 751 773 789 782 767 781 789   783 786 775 787 791 772 787 791 746
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) 6-311+G(3df,2p) TZVP Def2TZVPP 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)         737     725           733 731   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) 6-311+G(3df,2p) TZVP Def2TZVPP 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)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         754 753 754 757 755 755
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.