National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.D.11.

Calculated Proton Affinity

Name Species   Species Name
Selenium monohydride HSe H2Se+ Hydrogen selenide cation

Bonding changes

Bond type HSe lost 1
Bond type H-Se gained 2
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G2 677
G3B3 672
G4 675
CBS-Q 656

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 847 641 697 645 693 705 696 685 694 703 696 692 695 695 690   695
ROHF 844 638 695 643 692 703 695 683 692 702   690 693   688 693  
density functional LSDA 846 659 692 661 687 694 683 672 676 691   678 676   673    
SVWN   659         683       677            
BLYP 579 691 720 692 714 722 708 697       705 702        
B1B95 882 1269 702 663   703   678 692 700   692 700        
B3LYP 859 676 712 679 707 716 704 692   713 699 700 698   694 698 699
B3LYPultrafine         707                     698  
B3PW91 856 674 712 679 709 718 709 699       703 704        
mPW1PW91 854 671 711 676 708 717 707 698       702 703        
M06-2X     690   690                        
PBEPBE 867 683 716 686 712 720 708 698   717   704 702        
PBE1PBE         705                        
HSEh1PBE   669     705   704           699        
TPSSh         714   714     720     708        
wB97X-D     711   709       705       705     705  
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 880 672 695 673 690 712 703 680     705 705     696    
MP2=FULL 881 672 696 674 691 714 704 678       707          
MP3=FULL         696   710                    
MP4   685     699                        
B2PLYP         700               697        
Configuration interaction CID   684 704 685 699     689                  
CISD   685 705 686 700     690                  
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   688 706 688 701 722 712 691       717 707        
QCISD(T)         702             719 706   708    
Coupled Cluster CCD   687 705 687 699 720 711 690       716 706        
CCSD(T)                       719 706   708    
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 628   635   628 631
density functional B3LYP 653   658     657
Moller Plesset perturbation MP2 657   664   661 661
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.