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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Hydroxymethyl radical CH2OH CH3OH+ Methyl alcohol 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 G1  
G2MP2  
G2 628
G3 628
G3B3 634
G4 637
CBS-Q 625

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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 956 738 738 705 701 704 690 697 700 705   695 693 702 696 689 692
ROHF   747 747 714 711 715 669 708 710     695   712 708 689 692
density functional LSDA   715     701 704 678 686   700         678 669 670
BLYP 926 738 738 715 720 723 693 704 706 722   693   715 699    
B1B95 913 717 717 694 705 678 682 664 693 704   688   699 693    
B3LYP 921 725 725 701 706 709 684 694 695 709   684 685 703 689 679 681
B3LYPultrafine         706                 703 689 679 681
B3PW91 919 722 722 700 705 709 688 696 698 709   689   705 693    
mPW1PW91 919 722 719 697 704 708 687 696 695 706   686   704 693 682 684
M06-2X 908 702 702 682 686 689 669 675 676 689   667   685 669 666 663
PBEPBE 925 733 733 712 716 720 694 704 706     695 695 714   686  
PBEPBEultrafine         716                 714   686  
PBE1PBE 920 718 718 696 701 701 683 692 694 705   685   700 689 680 682
HSEh1PBE 921 718 718 695 700 704   691 693 704   684   700 688 679 681
TPSSh         715   696               703    
wB97X-D     722   704   686   697     690   686 694   688
B97D3   739     724   703   715   701       710   702
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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 967 701 701 658 652 663 538 650 656 658   644 640 663 644 631 634
MP2=FULL 967 701 701 658 652 664 639 650 656 662   644   664 647 633 637
MP3         673   684                    
MP3=FULL         673   663                    
MP4   717     675       676     665   684 661 650 649
MP4=FULL   717     675       676         684 663 651 652
B2PLYP                                  
Configuration interaction CID   722 722 682 675     671                  
CISD   724 724 685 679     675                  
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 aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   725 725 687 686 696 674 683 688 689   680   693 676 666 667
QCISD(T)         687             678   695 675 665 664
Coupled Cluster CCD   721 721 679 673 684 663 670 677 675   669   682 663 654 653
CCSD         686             679   693 675 666 666
CCSD=FULL         686             679   693 677 666 668
CCSD(T)         688             679   695   666 665
CCSD(T)=FULL         688             679     677 666  
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 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         706 700 703 699 701 701
density functional B3LYP         690 694 685 689 688 688
Moller Plesset perturbation MP2         649 640 644 639 643 643
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.