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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Hydrogen selenide H2Se H3Se+ Hydrogen Selenide, protonated

Bonding changes

Bond type H-Se changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 678
G3 674
G3B3 675
G4 680
CBS-Q 668

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
hartree fock HF 851 651 715 674 716 726 715 701 707 680   709 709 706 708 709 704 708 709
density functional LSDA 855   715 693 712 718 704 690 691 706   692   694 690   688 690  
BLYP 874 700 739 719 736 743 727 712 714 732   715   719 714   709 713  
B1B95 886   721 692 729 694 711 686 705 713   714   706 712   709 712  
B3LYP 862 687 731 707 730 737 723 708 711 727   712 711 714 711 711 707 710 711
B3LYPultrafine   686     730 737 723 708       712   714 711   707 710  
B3PW91 861 685 732 708 732 739 728 715 717 728   718   717 716   714 716  
mPW1PW91 859 682 730 705 731 738 726 713 716 727   717   716 715   712 714  
M06-2X 838 665 717 682 709 717 705 693 695 705   699   693 696   692 695  
PBEPBE 871 693 736 715 734 763 727 713 716 730   716 715 718 714   711 714  
PBEPBEultrafine   693     734 741 727 713       716   718 714   711 714  
PBE1PBE 859   728 702 728 728 723 710 713 724   714   713 712   709 711  
HSEh1PBE 858 680 728 702 728 736 723 710 713 724   714   713 712   709 711  
TPSSh 865 687 734 712 736 744 732 718 721 733   722   722 720 721 719 720 721
wB97X-D 857 681 732 705 733 740 729 717 719 729   720   6432 719 719 715 719 719
B97D3                     727                
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
Moller Plesset perturbation MP2 883 679 714 699 712 731 681 695 712 714   715 708 716 709 706 706 707 706
MP2=FULL 884 679 714 700 713 733 721 693 711 717   717   718 716 710 709 717 712
MP3         718   761         723   724 715        
MP3=FULL   688 720 708 719 739 727 700 719 722   724   726 721   716 721  
MP4   691     721       721     725   727 716   715 713  
MP4=FULL   691     722       722         729 722   718 722  
B2PLYP 866 680 724 701 722 733 720 702 710 721   712   713 708   705 707  
B2PLYP=FULL 866 680 724 701 722 734 721 702 709 721   712   713 710   706 710  
B2PLYP=FULLultrafine 855 671 723 692 723 731 719 704 708 722   709   709 708   704 707  
Configuration interaction CID   689 722 708 721     704                      
CISD   690 723 709 721     705                      
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
Quadratic configuration interaction QCISD   693 724 712 722 740 729 705 723 722   727   728 719   718 717  
QCISD(T)         723     706       728   729 718   717 715  
QCISD(T)=FULL         724   732             731 723   720 724 719
QCISD(TQ)         723   729             730 718   717 715  
QCISD(TQ)=FULL                                 720    
Coupled Cluster CCD   692 723 711 721 739 728 704 722 721   726   727 718   717 716  
CCSD         722         722   727   728 719 716 718 717 717
CCSD=FULL         723         725   728   730 724 719 721 726 685
CCSD(T)         723 741   706       728   729 718 714 717 715 714
CCSD(T)=FULL         724             729   731 723 717 720 724 719
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

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         643   648   644 645
density functional B3LYP         667   671   673 672
wB97X-D         671   675   670 675
Moller Plesset perturbation MP2         667   673   675 673
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.