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
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 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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 956 738   705 701 704 690 697 700 705 695 702 696 689 692
ROHF   747 747 714 711 715 669 708 710   695 712 708 689 692
density functional LSDA 915 715 715 694 701 704 678 686 685 700 672 696 678 669 670
SVWN   715     701 704 678 686 685 700 672 696 678 669 670
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 921 725 725 701 706 709 684 694 695 709 684 703 689 679 681
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 908 702 686 682 686 689 669 675 676 689 667 685 669 666 663
PBEPBE 925 733 733 712 716 720 694 704 706 719 695 714 699 686 690
PBEPBEultrafine         716             714 699 686 690
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     718     703    
wB97X-D     722   704       697       694   688
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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 967 701 701 658 652 663   650 656 658 644 663 644 631 634
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         690                    
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) TZVP 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           679 696 677 666  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ

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 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.