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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Thioformaldehyde H2CS H2CSH+ Thioformaldehyde, protonated

Bonding changes

Bond type H-S gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 733
G3 732
G3B3 733
G4 735
CBS-Q 730

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 cc-pCVTZ
hartree fock HF 982 690 751 701 760 771 769 759 773 782   774 785 773 782 783 771 781 783 785 785
density functional LSDA 949   723 690 728 735 730 720 731 744   732   736 738   731 737   741  
BLYP 973 714 753 721 757 765 756 746 757 772   759   764 765   755 763   768  
B1B95 958   744 706 752 743 754 736 756 767   760   759 766   757 765   767 766
B3LYP 965 704 749 712 755 763 757 747 758 771   759 769 763 766 767 756 764 767 769 769
B3LYPultrafine   704     755 763 757 747       760   763 766   757 764   769  
B3PW91 961 702 747 713 756 764 760 751 763 773   764   764 770   762 769   773  
mPW1PW91 960 702 746 711 757 763 762 752 762 772   763   766 772   761 768   773  
M06-2X 951 685 734 692 738 746 742 734 744 755   746   749 752   745 751   755  
PBEPBE 967 706 746 715 752 760 754 744 755 768   757 766 760 763   755 761   766  
PBEPBEultrafine   706     752 760 754 744       758   760 763   755 761   766  
PBE1PBE 960   743 707 751 751 755 746 758 769   760   760 766   757 765   769  
HSEh1PBE 961 697 744 707 751 759 755 746 758 769   760   761 766   757 765   769  
TPSSh 966 706 752 718 760 768 764 756 767 777   768   769 774 776 767 773 775 777  
wB97X-D 961 701 748 713 757 765 762 753 764 774   765   808 772 773 762 771 773 775  
B97D3                     781                    
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 cc-pCVTZ
Moller Plesset perturbation MP2 981 683 737 689 737 761 689 731 762 750   759 755 755 753 751 742 748 749 756 755
MP2=FULL 982 684 737 689 737 762 757 731 763 751   760   756 756 752 744 753 750 759 755
MP3         750   779         772   769 765         767  
MP3=FULL   696 747 703 750 774 770 745 777 763   773   770 768   758 766   771  
MP4   699     749       775     771   769 761   755 757   764  
MP4=FULL   700     749       775         770 765   757 761   767  
B2PLYP 972 696 745 704 749 762 756 742 760 764   759   760 762   752 759   765  
B2PLYP=FULL 973 696 745 704 749 762 757 742 760 764   760   761 763   752 760   765  
B2PLYP=FULLultrafine 968 697 749 706 756 765 760 750 763 775   764   766 771   761 770   774  
Configuration interaction CID   696 748 704 753     749                       774  
CISD   701 750 709 755     751                       775  
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 cc-pCVTZ
Quadratic configuration interaction QCISD   707 751 714 755 778 774 751 781 766   777   774 770   763 766   772  
QCISD(T)         754     749       775   773 765   759 761   768 768
QCISD(T)=FULL         754   773             774 769   761 766   772 768
Coupled Cluster CCD   696 746 703 751 773 769 746 777 763   773   769 766   758 763   769 769
CCSD         754         766   776   773 769 767 761 765   772 771
CCSD=FULL         755         767   777   774 773 769 763 770   775 771
CCSD(T)         754 776   749       775   773 765 762 759 761 761 768 767
CCSD(T)=FULL         754             776   774 769 764 761 766 763 771 768
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 cc-pCVTZ

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         706 767 708 766 699 699
density functional B3LYP         713 758 715 758 708 709
wB97X-D         719 766 721 766 708 706
Moller Plesset perturbation MP2         693 739 694 736 690 687
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.