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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Beryllium atom Be BeH+ beryllium monohydride cation

Bonding changes

Bond type H-Be gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 688
G3 686
G3B3 686
G3MP2  
G4 698
CBS-Q 689

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 cc-pV(T+d)Z
hartree fock HF 806 704 704 719 715 730 723 718 722 732   739 720 714 722 724 716 723 724 722
density functional LSDA 782 683 683 695 700 701 696 695 697 702       688 698   690     698
BLYP 798 707 707 721 726 728 722 722 725 729       713 725          
B1B95 793 705 705 719 724 725 720 719 722 728       712 722 725 713 723 725 722
B3LYP 800 709 709 722 729 730 725 724 727 731   741 725 716 727 730 718 728 730 727
B3LYPultrafine         729                         728    
B3PW91 806 714 714 726 732 733 729 728 730 734       721 731          
mPW1PW91 804 712 711 724 731 732 727 726 727 733       719 728         728
M06-2X     704   720                              
PBEPBE 795 700 700 713 718 719 714 714 717 721     715 706 717 720     720 717
PBE1PBE         722                              
HSEh1PBE   704     723   720               722          
TPSSh         738   735     741         737          
wB97X-D     732   750   746   748     763   746 748     748    
B97D3   729     749   745   746   746       746     747    
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 cc-pV(T+d)Z
Moller Plesset perturbation MP2 780 687 687 701 713 727 721 702 720 729   739 725 713 726 730 716 727 730 726
MP2=FULL 780 686 686 700 713 727 721 701 719 729       713 728 731 716   733  
MP3         699                              
MP3=FULL         700   710                          
MP4   659     691       703           712          
B2PLYP         721                   723          
Configuration interaction CID   649 649 660 681     676                        
CISD   650 650 661 682     676                        
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 cc-pV(T+d)Z
Quadratic configuration interaction QCISD   650 650 661 682 696 692 676 695 705       689 703         703
QCISD(T)         682                 689 703   692 705    
Coupled Cluster CCD   649 649 660 681 696 692 676 695 705       689 704   692 706    
CCSD         682                              
CCSD(T)         682                 689 703 708 692 705 708 703
CCSD(T)=FULL         683                     711     712  
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 cc-pV(T+d)Z

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         695 708 701 711 702 703
density functional B3LYP         713 723 718 726 710 711
Moller Plesset perturbation MP2         675 690 681 694 685 892
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.