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
Formaldehyde H2CO CH2OH+ hydroxymethyl cation

Bonding changes

Bond type C=O lost 1
Bond type C-O gained 1
Bond type H-O gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G4 670
CBS-Q 665

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 cc-pV(T+d)Z
hartree fock HF 890 732 732 720 723 742 733 719 738 745 732 739 739 732 737 739
density functional LSDA 858 691 691 674 684 697 680 669 686 701   694 686 680   686
SVWN   691     684   680       677          
BLYP 864 708 708 691 701 715 694 689 705 719   710 703     703
B1B95 852 702 702 687 703 712 698 688 706 716   708 712 704 708 712
B3LYP 864 710 710 695 704 719 702 693 711 723 700 714 709 701 705 709
B3LYPultrafine         704                   705  
B3PW91 861 711 711 698 707 722 708 697 715 726   718 715     715
mPW1PW91 861 714 712 698 710 725 711 700 716 727   721 719     719
M06-2X     700   700                      
PBEPBE 861 705 705 689 699 714 696 688 705 717   709 704     704
PBE1PBE         704                      
HSEh1PBE   709     704               713      
TPSSh         710   710     728     717      
wB97X-D     717   712       720       721   718  
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 cc-pV(T+d)Z
Moller Plesset perturbation MP2 879 702 702 680 690 714   682 710 710 699 712 704 692 696 704
MP2=FULL 879 702 702 680 690 714 698 682 710 710   712 706      
MP3         703                      
MP3=FULL         703   714                  
MP4   709     697       716              
B2PLYP         699               708      
Configuration interaction CID   715 715 697 707     701                
CISD     718 700 708     702                
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 cc-pV(T+d)Z
Quadratic configuration interaction QCISD   717 717 697 705 729 715 698 725 725   726 719     719
QCISD(T)         701             723 714 704 707  
Coupled Cluster CCD   710 710 691 703 726 713 696 723 723   724 718 707 712  
CCSD         705                      
CCSD(T)         701             723 715 704 707 715
CCSD(T)=FULL         701                      
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 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 720 722 718 722 721 721
density functional B3LYP 697 704 692 700 697 697
Moller Plesset perturbation MP2 679 686 673 684 677 677
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.