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Calculated Proton Affinity

20 10 26 10 44
Name Species   Species Name
Arsenic atomic As AsH+ Arsenic monohydride cation

Bonding changes

Bond type H-As gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
semi-empirical PM3  
composite G2 648
G3 642
G3B3 643
G4 642
CBS-Q 634

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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
hartree fock HF 792 549 580 536 579 591 587 580 589 595   588 585 592 594 586 593 594 593
ROHF   550 583 536 582 594 578 583 591     591 587 595 597 588 596 597  
density functional BLYP 913 672 673 658 671 679 672 666 672 682   673 670 674          
B1B95 859   648 626 648 648 652 647 653 660   653 650 655   648      
B3LYP 890 655 661 641 659 669 662 656 662 672   663 660 664 666 657 665 666  
B3LYPultrafine         659               660 665   657 665    
B3PW91 868 632 642 620 641 651 646 641 647 654   646 643 649          
mPW1PW91 861 625 637 613 636 645 640 635 641 649   641 638 643   637 643    
M06-2X 849 639 659 596 628 638 633 632 638 640   644 630 641   629 641    
PBEPBE 882 640 645 627 643 651 645 641 646 655   647 644 648   641 648    
PBEPBEultrafine         643               644 648   641 648    
PBE1PBE 858   633 609 631 631 636 631 637 644   637 634 639   633 639    
HSEh1PBE 859 626 638 614 636 646   635 641 649   642 639 644   637 644    
TPSSh         645   649     657       653          
wB97X-D     667   666   671   675     675 -4937 679     679    
B97D3   655     659   663   668   670 668   665     665    
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Moller Plesset perturbation MP2 847 602 587 587 586 611 607 587 612 614   610 610 618 621 609 619 625  
MP2=FULL 848 603 587 590 586 613 609 583 610 616   612 612 624 629 611 629 637  
MP3         593   614                        
MP4   627     600       627     627 627 634   625 635    
MP4=FULL   627     601       627       629 640   627 644    
Configuration interaction CID   628 600 613 599     600                      
CISD   629 603 614 602     603                      
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   632 607 616 605 629 625 606 632 634   631 631 640   630 642    
QCISD(T)         607             633 633 639   631 641    
Coupled Cluster CCD   630 603 615 602 626 622 603 629 631   628 628 637   627 638    
CCSD         605             631 631 640 643 630 641 647  
CCSD=FULL         606             634 633 646 650 632 651 658  
CCSD(T)         607             633 633 639 642 631 641 646  
CCSD(T)=FULL         607             636   645 649 634 650 657  
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ

Proton Affinities in kJ/mol
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 516   523   518 525     593
density functional B3LYP 615   620   620 623     666
PBEPBE                 650
Moller Plesset perturbation MP2 570   577   575 579     615
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.