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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
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 851 651 715 674 716 726 715 701 707 680 709 706 708 709 704   709
density functional LSDA 855 1369 715 693 712 718 704 690 691 706   694 690   688    
SVWN   672     712   704                    
BLYP 874 700 739 719 736 743 727 712 714 732   719 714        
B1B95 886 1317 721 692   694 711 702 705 713   706 712   709 712  
B3LYP 862 687 731 707 730 737 723 708 711 727 712 714 711 711 707 710 711
B3LYPultrafine                         711     710  
B3PW91 861 685 732 708 732 739 728 715 717 728   717 716     716  
mPW1PW91 859 682 730 705 731 738 726 713 716 727   716 715        
M06-2X     -22792   709         705     696     695  
PBEPBE 871 693 736 715 734 763 727 713 716 730   718 714   711 714  
PBEPBEultrafine         734                        
PBE1PBE         728                        
HSEh1PBE   680     728   723           712        
TPSSh         736   732     733     720        
wB97X-D     732   733   729   719   720 6432 719     719  
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 883 679 714 699 712 731 681 695 712 714 715 716 709   706 707  
MP2=FULL 884 679 714 700 713 733 721 693 711 717   718 716   709 717  
MP3             724                    
MP3=FULL         719   727                    
MP4   691     721               716        
B2PLYP         722         721     708     707  
B2PLYP=FULLultrafine         723                        
Configuration interaction CID         721                        
CISD         721                        
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   693 724 712 722 740   705 723 722   728 719     717  
QCISD(T)         723               741        
Coupled Cluster CCD   692 723 711 721 739   704 722 721   727          
CCSD         722         722     719     717  
CCSD=FULL         723         725     724     726  
CCSD(T)         723     706       729 718   717    
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

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 643   648   644 645
density functional B3LYP 667   671   673 672
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.