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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
hydroxycarbene HOCH CH3O+ Methoxy cation

Bonding changes

Bond type H-C changed by +2
Bond type H-O lost 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 539
G3 551
G3B3 564
CBS-Q 544

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 1074 779 779 759 720 714 696 713 706 711 705 708 703 700 696 699 698
density functional LSDA 897 659 659 658 631 626 598 613 606 620 600 617 600   593 594  
SVWN   659     631 626 598 613 606 620   617 600   593 594  
BLYP 909 688 688 685 663 659 626 644 638 653 630 648 632        
B1B95 915 679 679 679 652 652 623 640 632 642 628 639 628   619 622  
B3LYP 918 683 683 679 654 650 621 638 632 644 625 641 626 622 616 619 619
B3LYPultrafine         654             641 626   616 619  
B3PW91 927 686 686 686 661 656 633 648 642 652 638 650 638        
mPW1PW91 932 687 687 688 662 657 634 651 643 654 639 651 640   632 634  
M06-2X 900 648 -1040 651 620 615 591 607 600 608 595 607 592   587 587  
PBEPBE 917 689 689 691 667 663 634 652 645 658 638 654 639   630 632  
PBEPBEultrafine         667             654 639   630 632  
PBE1PBE 934 687 687 687 661 661 632 649 642 653 637 650 638   630 631  
HSEh1PBE 934 686 686 687 661 656 561 649 642 652 636 650 637   629 631  
TPSSh         674   647     667     653        
wB97X-D     674   646   617   627   626 631 627     621  
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 1000 649 649 626 588 592 564 582 577 573 572 586 556 543 554 544 538
MP2=FULL 1000 649 649 626 588 593 565 583 577 576 573 587 561 546 555 549 541
MP3         616   555                    
MP3=FULL         617   598                    
MP4   660     611       597   594 608 578   575 567  
MP4=FULL   660     612       598     608 584   577 573  
Configuration interaction CID   687 687 665 627     623                  
CISD   689 689 672 636     631                  
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   680 680 663 629 631 607 625 619 615 617 625 603   599 595  
QCISD(T)         627           611 621 596   593 587  
Coupled Cluster CCD   675 675 651 612 616 592 608 604 596 603 610 585   583 576  
CCSD         628           616 624 601 591 598 593  
CCSD=FULL         629           617 625 607 594 599 598  
CCSD(T)         627           610 621 595 585 593 586 581
CCSD(T)=FULL         628           611 622 601 587 594 591 584
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 753 713 755 714 758 758
density functional B3LYP 656 636 657 634 661 662
Moller Plesset perturbation MP2 604 568 601 568 602 601
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.