Calculated Proton Affinity
Name |
Species |
|
Species |
Name |
Hydroxyl radical |
OH |
→ |
H2O+ |
water cation |
Bonding changes |
Bond type H-O changed by +1
|
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite |
G2 |
559 |
G3 |
560 |
G3B3 |
562 |
G3MP2 |
562 |
G4 |
564 |
CBS-Q |
555 |
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 |
cc-pV(T+d)Z |
daug-cc-pVTZ |
hartree fock |
HF |
769 |
597 |
597 |
563 |
583 |
518 |
589 |
583 |
599 |
603 |
592 |
592 |
602 |
599 |
597 |
588 |
594 |
595 |
599 |
595 |
ROHF |
|
594 |
594 |
557 |
581 |
599 |
554 |
580 |
587 |
|
578 |
580 |
600 |
597 |
582 |
575 |
580 |
581 |
|
|
density functional |
BLYP |
799 |
626 |
626 |
579 |
595 |
608 |
576 |
585 |
599 |
611 |
578 |
580 |
610 |
592 |
|
574 |
579 |
|
592 |
|
B1B95 |
784 |
616 |
616 |
575 |
595 |
606 |
584 |
567 |
600 |
609 |
586 |
588 |
607 |
599 |
595 |
585 |
591 |
592 |
599 |
|
B3LYP |
788 |
617 |
617 |
574 |
591 |
605 |
579 |
583 |
597 |
608 |
580 |
582 |
606 |
592 |
587 |
577 |
582 |
583 |
592 |
|
B3LYPultrafine |
|
617 |
|
|
591 |
605 |
579 |
583 |
|
608 |
580 |
582 |
606 |
592 |
|
577 |
582 |
|
|
|
B3PW91 |
788 |
618 |
618 |
578 |
596 |
610 |
588 |
588 |
603 |
613 |
590 |
592 |
611 |
600 |
|
587 |
592 |
|
600 |
|
mPW1PW91 |
786 |
618 |
616 |
577 |
597 |
611 |
590 |
590 |
604 |
612 |
590 |
592 |
612 |
602 |
|
586 |
592 |
|
602 |
|
M06-2X |
780 |
606 |
606 |
568 |
586 |
599 |
579 |
577 |
591 |
601 |
|
580 |
599 |
585 |
|
577 |
578 |
|
|
|
PBEPBE |
802 |
626 |
626 |
581 |
599 |
612 |
583 |
589 |
604 |
615 |
585 |
587 |
613 |
598 |
592 |
581 |
586 |
587 |
598 |
|
PBEPBEultrafine |
|
626 |
|
|
598 |
612 |
583 |
589 |
|
615 |
585 |
587 |
613 |
598 |
|
581 |
586 |
|
|
|
PBE1PBE |
789 |
616 |
616 |
575 |
594 |
580 |
587 |
587 |
603 |
611 |
588 |
590 |
609 |
599 |
|
585 |
590 |
|
|
|
HSEh1PBE |
788 |
615 |
615 |
575 |
593 |
608 |
586 |
586 |
602 |
610 |
588 |
589 |
609 |
598 |
|
584 |
589 |
|
|
|
TPSSh |
791 |
621 |
621 |
581 |
600 |
614 |
592 |
592 |
608 |
617 |
593 |
596 |
615 |
604 |
600 |
590 |
595 |
595 |
|
|
wB97X-D |
784 |
617 |
617 |
577 |
595 |
609 |
588 |
588 |
603 |
612 |
591 |
594 |
588 |
602 |
599 |
587 |
595 |
596 |
|
|
B97D3 |
795 |
629 |
629 |
588 |
606 |
619 |
594 |
598 |
613 |
622 |
596 |
599 |
619 |
609 |
603 |
592 |
598 |
598 |
|
|
| |
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 |
cc-pV(T+d)Z |
daug-cc-pVTZ |
Moller Plesset perturbation |
MP2 |
806 |
620 |
620 |
572 |
586 |
608 |
587 |
585 |
608 |
603 |
583 |
594 |
614 |
597 |
590 |
582 |
585 |
585 |
597 |
|
MP2=FULL |
806 |
620 |
620 |
572 |
586 |
608 |
587 |
585 |
608 |
604 |
583 |
594 |
614 |
599 |
591 |
582 |
588 |
586 |
599 |
|
ROMP2 |
805 |
619 |
619 |
571 |
586 |
608 |
587 |
585 |
608 |
603 |
583 |
594 |
613 |
597 |
|
582 |
|
|
|
|
MP3 |
|
|
|
|
589 |
|
589 |
|
|
|
587 |
599 |
617 |
600 |
|
|
|
|
|
|
MP3=FULL |
|
622 |
622 |
574 |
589 |
611 |
592 |
588 |
612 |
606 |
588 |
599 |
617 |
602 |
|
587 |
593 |
|
|
|
MP4 |
|
624 |
|
|
591 |
|
|
|
613 |
|
586 |
599 |
619 |
600 |
|
585 |
588 |
|
|
|
MP4=FULL |
|
624 |
|
|
591 |
|
|
|
613 |
|
586 |
|
620 |
602 |
|
585 |
591 |
|
|
|
B2PLYP |
791 |
616 |
616 |
571 |
588 |
604 |
581 |
583 |
600 |
605 |
581 |
585 |
607 |
593 |
|
578 |
582 |
|
|
|
B2PLYP=FULL |
791 |
616 |
616 |
571 |
588 |
604 |
581 |
583 |
600 |
605 |
581 |
585 |
607 |
593 |
|
578 |
583 |
|
|
|
B2PLYP=FULLultrafine |
791 |
616 |
616 |
571 |
|
605 |
581 |
583 |
600 |
605 |
581 |
585 |
|
|
|
578 |
|
|
|
|
Configuration interaction |
CID |
|
622 |
622 |
575 |
590 |
|
|
589 |
|
|
589 |
|
617 |
601 |
|
|
|
|
|
|
CISD |
|
|
623 |
576 |
590 |
|
|
589 |
|
|
589 |
|
618 |
601 |
|
|
|
|
|
|
| |
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 |
cc-pV(T+d)Z |
daug-cc-pVTZ |
Quadratic configuration interaction |
QCISD |
|
625 |
625 |
577 |
591 |
613 |
592 |
589 |
613 |
607 |
588 |
600 |
619 |
601 |
|
587 |
590 |
|
601 |
|
QCISD(T) |
|
|
|
|
592 |
|
|
590 |
|
|
586 |
600 |
621 |
601 |
|
586 |
589 |
|
601 |
|
QCISD(T)=FULL |
|
|
|
|
592 |
|
593 |
|
|
|
587 |
|
621 |
603 |
594 |
586 |
592 |
590 |
|
|
QCISD(TQ) |
|
|
|
|
592 |
|
593 |
|
|
|
587 |
|
621 |
601 |
593 |
586 |
589 |
589 |
|
|
QCISD(TQ)=FULL |
|
|
|
|
592 |
|
593 |
|
|
|
587 |
|
621 |
603 |
594 |
587 |
592 |
|
|
|
Coupled Cluster |
CCD |
|
624 |
624 |
576 |
590 |
612 |
593 |
589 |
612 |
607 |
588 |
600 |
618 |
601 |
|
587 |
591 |
|
601 |
|
CCSD |
|
|
|
|
591 |
613 |
593 |
589 |
613 |
607 |
588 |
600 |
619 |
601 |
594 |
587 |
591 |
591 |
|
|
CCSD=FULL |
|
|
|
|
591 |
|
|
|
|
608 |
588 |
600 |
619 |
603 |
595 |
587 |
593 |
592 |
|
|
CCSD(T) |
|
|
|
|
592 |
614 |
592 |
590 |
614 |
607 |
587 |
600 |
621 |
601 |
593 |
586 |
589 |
589 |
601 |
|
CCSD(T)=FULL |
|
|
|
|
592 |
|
|
|
|
|
587 |
600 |
621 |
603 |
594 |
586 |
592 |
590 |
|
|
| |
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 |
cc-pV(T+d)Z |
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 |
560 |
580 |
561 |
583 |
564 |
564 |
|
|
596 |
ROHF |
|
|
|
|
|
|
|
|
595 |
density functional |
BLYP |
|
|
|
|
|
|
|
|
585 |
B1B95 |
|
|
|
|
|
|
|
|
592 |
B3LYP |
563 |
582 |
564 |
583 |
570 |
570 |
|
|
586 |
B3LYPultrafine |
|
|
|
|
|
|
|
|
586 |
B3PW91 |
|
|
|
|
|
|
|
|
596 |
mPW1PW91 |
|
|
|
|
|
|
|
|
596 |
M06-2X |
|
|
|
|
|
|
|
|
584 |
PBEPBE |
|
|
|
|
|
|
|
|
591 |
PBEPBEultrafine |
|
|
|
|
|
|
|
|
591 |
PBE1PBE |
|
|
|
|
|
|
|
|
594 |
HSEh1PBE |
|
|
|
|
|
|
|
|
593 |
TPSSh |
|
|
|
|
|
|
|
|
599 |
wB97X-D |
573 |
591 |
572 |
591 |
578 |
578 |
|
|
598 |
B97D3 |
|
|
|
|
|
|
|
|
603 |
Moller Plesset perturbation |
MP2 |
562 |
577 |
562 |
579 |
567 |
566 |
|
|
592 |
MP2=FULL |
|
|
|
|
|
|
|
|
593 |
ROMP2 |
|
|
|
|
|
|
|
|
592 |
MP3 |
|
|
|
|
|
|
|
|
596 |
MP3=FULL |
|
|
|
|
|
|
|
|
597 |
MP4 |
|
|
|
|
|
|
|
|
595 |
MP4=FULL |
|
|
|
|
|
|
|
|
596 |
B2PLYP |
|
|
|
|
|
|
|
|
588 |
B2PLYP=FULL |
|
|
|
|
|
|
|
|
588 |
B2PLYP=FULLultrafine |
|
|
|
|
|
|
|
|
588 |
Configuration interaction |
CID |
|
|
|
|
|
|
|
|
597 |
CISD |
|
|
|
|
|
|
|
|
597 |
Quadratic configuration interaction |
QCISD |
|
|
|
|
|
|
|
|
597 |
QCISD(T) |
|
|
|
|
|
|
|
|
596 |
QCISD(T)=FULL |
|
|
|
|
|
|
|
|
597 |
QCISD(TQ) |
|
|
|
|
|
|
|
|
596 |
QCISD(TQ)=FULL |
|
|
|
|
|
|
|
|
597 |
Coupled Cluster |
CCD |
|
|
|
|
|
|
|
|
597 |
CCSD |
|
|
|
|
|
|
|
|
597 |
CCSD=FULL |
|
|
|
|
|
|
|
|
598 |
CCSD(T) |
|
|
|
|
|
|
|
|
596 |
CCSD(T)=FULL |
|
|
|
|
|
|
|
|
597 |
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.