Calculated Proton Affinity
Name |
Species |
|
Species |
Name |
boron dihydride |
BH2 |
→ |
BH3+ |
boron trihydride cation |
Bonding changes |
Bond type H-B changed by +1
|
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite |
G2 |
573 |
G3 |
573 |
G4 |
569 |
CBS-Q |
572 |
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 |
662 |
559 |
559 |
573 |
575 |
581 |
577 |
579 |
585 |
586 |
586 |
584 |
582 |
585 |
586 |
584 |
586 |
586 |
586 |
ROHF |
|
559 |
559 |
|
574 |
579 |
564 |
577 |
|
|
|
|
580 |
584 |
|
|
|
|
|
density functional |
LSDA |
|
558 |
558 |
578 |
586 |
592 |
583 |
578 |
586 |
597 |
|
|
587 |
586 |
|
586 |
|
|
|
BLYP |
695 |
581 |
581 |
600 |
607 |
614 |
603 |
597 |
604 |
617 |
|
|
604 |
604 |
|
601 |
|
|
|
B1B95 |
683 |
569 |
569 |
589 |
597 |
593 |
597 |
587 |
601 |
609 |
|
|
601 |
600 |
|
599 |
|
|
|
B3LYP |
|
571 |
571 |
590 |
599 |
606 |
597 |
592 |
599 |
610 |
600 |
599 |
599 |
600 |
|
597 |
600 |
600 |
|
B3LYPultrafine |
|
|
|
|
599 |
|
|
|
|
|
|
|
|
600 |
|
|
600 |
|
|
B3PW91 |
|
566 |
566 |
586 |
596 |
603 |
597 |
594 |
602 |
608 |
|
|
601 |
602 |
|
601 |
|
|
|
mPW1PW91 |
|
565 |
564 |
584 |
595 |
603 |
596 |
593 |
600 |
606 |
|
|
600 |
602 |
|
599 |
|
|
|
M06-2X |
|
|
|
|
587 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
PBEPBE |
693 |
574 |
|
|
600 |
608 |
598 |
595 |
602 |
612 |
602 |
|
602 |
602 |
|
|
|
|
|
PBEPBEultrafine |
|
|
|
|
600 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
PBE1PBE |
|
|
|
|
592 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
HSEh1PBE |
|
563 |
|
|
592 |
|
593 |
|
|
|
|
|
|
598 |
|
|
|
|
|
TPSSh |
|
|
|
|
604 |
|
605 |
|
|
616 |
|
|
|
611 |
|
|
|
|
|
wB97X-D |
|
|
565 |
|
597 |
|
598 |
|
603 |
|
|
601 |
598 |
604 |
|
|
603 |
|
|
B97D3 |
|
587 |
|
|
615 |
|
614 |
|
619 |
|
618 |
617 |
|
618 |
|
|
618 |
|
|
| |
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 |
677 |
555 |
555 |
569 |
575 |
585 |
|
573 |
583 |
587 |
|
584 |
581 |
583 |
|
581 |
583 |
|
|
MP2=FULL |
677 |
555 |
|
|
575 |
585 |
580 |
573 |
583 |
|
|
|
581 |
|
|
582 |
|
|
|
MP3 |
|
|
|
|
578 |
|
588 |
|
|
|
|
|
|
|
|
|
|
|
|
MP3=FULL |
|
|
|
|
578 |
|
582 |
|
|
|
|
|
|
|
|
|
|
|
|
MP4 |
|
556 |
|
|
580 |
|
|
|
|
|
|
|
|
586 |
|
|
|
|
|
B2PLYP |
|
|
|
|
590 |
|
591 |
|
|
|
|
|
|
594 |
|
|
|
|
|
B2PLYP=FULL |
|
561 |
|
|
590 |
|
591 |
|
|
|
|
|
|
|
|
|
|
|
|
Configuration interaction |
CID |
|
|
|
|
580 |
|
|
577 |
|
|
|
|
|
586 |
|
|
|
|
|
CISD |
|
|
|
|
581 |
|
|
|
|
|
|
|
|
587 |
|
|
|
|
|
| |
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 |
|
557 |
197 |
|
581 |
589 |
584 |
579 |
587 |
|
|
|
585 |
587 |
|
|
|
|
|
QCISD(T) |
|
|
|
|
581 |
|
|
578 |
|
|
|
|
585 |
587 |
|
|
|
|
|
Coupled Cluster |
CCD |
|
556 |
|
|
580 |
588 |
583 |
577 |
|
|
|
|
584 |
586 |
|
|
|
|
|
CCSD |
|
|
|
|
581 |
589 |
|
579 |
|
|
|
|
585 |
587 |
|
|
|
|
|
CCSD(T) |
|
|
|
|
581 |
590 |
584 |
579 |
|
|
|
|
585 |
587 |
|
|
|
|
|
| |
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 |
583 |
586 |
576 |
579 |
574 |
574 |
|
|
585 |
density functional |
B3LYP |
592 |
599 |
584 |
591 |
584 |
586 |
|
|
600 |
PBEPBE |
|
|
|
|
|
|
|
|
603 |
Moller Plesset perturbation |
MP2 |
581 |
583 |
575 |
574 |
572 |
573 |
|
|
584 |
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.