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
aluminum dihydride AlH2 AlH3+ aluminum trihydride cation

Bonding changes

Bond type H-Al changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G4 643

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 898   659 669 660 662 661 662 666 661 550 663 666 666 666 667 666
ROHF     661   662 665 656 664       666 669        
density functional LSDA 913 761 618 615     621   624 625   624     624    
SVWN   569         562       565            
BLYP   651 653 650 654 658 656 654 660 660   658 661        
B1B95 933 775 647 642 647 644 649     653   652 654        
B3LYP 933 644 647 644 648 651   648 654 653 617   655   652 656 655
B3LYPultrafine         648                     662  
B3PW91   641 644 641 646 649 647 647 653 651   651 655        
mPW1PW91 890 642 643 640 646 649 648 647 651 650   651 654   650    
M06-2X     633   602                        
PBEPBE   641     646 649 647 647 652 652   650 654        
PBE1PBE         598                        
HSEh1PBE   586     566   569           573        
TPSSh         660   663     669     665        
wB97X-D     643   653       653       655     663  
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   669 656 669 656 656   659 659 651 536 654 654   654 654  
MP2=FULL 976 669     656 656 654 659 659     654     655    
MP3         655                        
MP3=FULL         655   652                    
MP4   669     654               650        
B2PLYP         556               656        
Configuration interaction CID         655     658                  
CISD         654                        
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   669 -2605   654 653 652 657 657     651 652        
QCISD(T)         653             650 650        
Coupled Cluster CCD   669     654 654 652 658       651 652        
CCSD         654             651 652        
CCSD(T)         653             650 650        
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 674 665 672 660 663 666
density functional B3LYP 649 653 648 651 640 642
Moller Plesset perturbation MP2 674 660   657   667
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.