Calculated Proton Affinity
Name |
Species |
|
Species |
Name |
Hydrogen iodide |
HI |
→ |
H2I+ |
Iodonium |
Bonding changes |
Bond type H-I changed by +1
|
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
Proton Affinities in kJ/mol
Methods with standard basis sets
|
|
6-311G* |
hartree fock |
HF |
590 |
density functional |
BLYP |
617 |
B1B95 |
609 |
B3LYP |
610 |
B3PW91 |
614 |
mPW1PW91 |
612 |
PBEPBE |
616 |
| |
6-311G* |
Moller Plesset perturbation |
MP2 |
592 |
MP2=FULL |
593 |
| |
6-311G* |
Quadratic configuration interaction |
QCISD |
607 |
QCISD(T) |
609 |
Coupled Cluster |
CCSD(T) |
609 |
| |
6-311G* |
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 |
538 |
|
546 |
|
536 |
533 |
603 |
|
607 |
density functional |
LSDA |
|
|
|
|
|
|
601 |
|
604 |
BLYP |
|
|
|
|
|
|
628 |
|
630 |
B1B95 |
|
|
|
|
|
|
621 |
|
624 |
B3LYP |
573 |
|
578 |
|
574 |
567 |
620 |
|
624 |
B3LYPultrafine |
|
|
|
|
|
|
620 |
|
624 |
B3PW91 |
|
|
|
|
|
|
625 |
|
628 |
mPW1PW91 |
|
|
|
|
|
|
622 |
|
626 |
M06-2X |
|
|
|
|
|
|
598 |
|
602 |
PBEPBE |
|
|
|
|
|
|
627 |
|
630 |
PBEPBEultrafine |
|
|
|
|
|
|
627 |
|
630 |
PBE1PBE |
|
|
|
|
|
|
619 |
|
623 |
HSEh1PBE |
|
|
|
|
|
|
620 |
|
623 |
TPSSh |
|
|
|
|
|
|
629 |
|
632 |
wB97X-D |
|
|
|
|
|
|
626 |
|
630 |
B97D3 |
|
|
|
|
|
|
639 |
|
642 |
Moller Plesset perturbation |
MP2 |
571 |
|
579 |
|
572 |
569 |
615 |
|
614 |
MP2=FULL |
|
|
|
|
|
|
617 |
|
617 |
ROMP2 |
|
|
|
|
|
|
615 |
|
614 |
MP3 |
|
|
|
|
|
|
623 |
|
627 |
MP3=FULL |
|
|
|
|
|
|
625 |
|
630 |
MP4 |
|
|
|
|
|
|
625 |
|
626 |
MP4=FULL |
|
|
|
|
|
|
627 |
|
629 |
B2PLYP |
|
|
|
|
|
|
616 |
|
618 |
B2PLYP=FULL |
|
|
|
|
|
|
617 |
|
619 |
Configuration interaction |
CID |
|
|
|
|
|
|
623 |
|
624 |
CISD |
|
|
|
|
|
|
624 |
|
624 |
Quadratic configuration interaction |
QCISD |
|
|
|
|
|
|
626 |
|
628 |
QCISD(T) |
|
|
|
|
|
|
627 |
|
629 |
QCISD(T)=FULL |
|
|
|
|
|
|
629 |
|
632 |
Coupled Cluster |
CCD |
|
|
|
|
|
|
625 |
|
627 |
CCSD |
|
|
|
|
|
|
626 |
|
628 |
CCSD=FULL |
|
|
|
|
|
|
628 |
|
631 |
CCSD(T) |
|
|
|
|
|
|
627 |
|
629 |
CCSD(T)=FULL |
|
|
|
|
|
|
629 |
|
632 |
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.