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Calculated Proton Affinity

15 11 04 06 09
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 G1  
G2MP2  
G2 591
G3 592
G3B3 599
G3MP2 592
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) 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 890 732 732 720 723 742 733 719 738 745 734 732 737 739 739 738 732 737 737 739
density functional LSDA                     680 677           682    
BLYP 864 708 708 691 701 715 694 689 705 719 696 693   710 703   694 697   703
B1B95 852 702 702 687 703 712 698 688 706 716 706 703   708 712   704 708   712
B3LYP 864 710 710 695 704 719 702 693 711 723 703 700 707 714 709 707 701 705 705 709
B3LYPultrafine   710     704 719 702 693     703 700   714 709   701 705    
B3PW91 861 711 711 698 707 722 708 697 715 726 710 707   718 715   708 712   715
mPW1PW91 861 714 712 698 710 725 711 700 716 727 711 708   721 719   708 713   719
M06-2X 858 705 705 692 700 715 702 690 707 718 701 699   712 706   702 702    
PBEPBE 861 705 705 689 699 714 696 688 705 717 698 695 701 709 704   695 699   704
PBEPBEultrafine   705     699 714 696 688     698 695   709 704   695 699    
PBE1PBE 862 709 709 695 704 697 706 695 714 724 708 705   716 714   706 710    
HSEh1PBE 862 709 709 695 704 720 635 695 713 723 707 704   716 713   705 709    
TPSSh         710   710     728         717          
wB97X-D     717   712   714   720     713   714 721     718    
B97D3   718     713   712   721   714       720     715    
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 879 702 702 680 690 714 626 682 710 710 693 699 700 712 704 699 692 696 695 704
MP2=FULL 879 702 702 680 690 714 698 682 710 710 693 699   712 706 699 692 698 696  
MP3         703   707       709 715   725 719          
MP3=FULL         703   714                          
MP4   709     697       716   698 705   719 709   698 701    
MP4=FULL   710     696       716   698     719 711   699 703    
B2PLYP         699         719         708     702    
B2PLYP=FULLultrafine         712                              
Configuration interaction CID   715 715 697 707     701     715                  
CISD   646 718 700 708     702     715                  
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   717 717 697 705 729 715 698 725 725 709 715   726 719   709 713   719
QCISD(T)         701     694     703 711   723 714   704 707    
Coupled Cluster CCD   710 710 691 703 726 713 696 723 723 709 714   724 718   707 712    
CCSD         705         725 709 715   726 719 715 708 712    
CCSD=FULL         704         725 709 715   726 721 715 709 714    
CCSD(T)         701 725 710 694 721 720 704 711   723 715 709 704 707 706 715
CCSD(T)=FULL         701           704 711   723 716 710 704 709 707  
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         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.