National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
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XIXIndex of properties
XXH-bond dimers
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III.D.11.

Calculated Proton Affinity

Name Species   Species Name
phosphorus monohydride PH PH2+ Phosphino cation

Bonding changes

Bond type H-P changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G2 769
G3 760
G3B3 763
G4 764
CBS-Q 767

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 1098 734 800 743 807 814 811 808 817 821 817 815 820 821 811 817 820
density functional LSDA 1089 506 776 746 781 784 779 776 781 787   786 782   777 780  
SVWN   740         779       781            
BLYP 1112 771 807 775 810 815 807 803 809 818   815 813        
B1B95 1092 801 801 765 807 811 807 804 810 815   811 812 813 805 810 812
B3LYP 1101 760 804 766 808 813 807 803 810 817 810 813 813 813 804 810 812
B3LYPultrafine         808                     810  
B3PW91 1099 758 802 767 809 814 810 808 815 818   814 815        
mPW1PW91 1097 756 801 764 808 812 808 807 813 817   814 815        
M06-2X     799   799                        
PBEPBE 1109 763 801 769 805 809 803 800 806 813   810 809 809     808
PBE1PBE         804                        
HSEh1PBE   753     805   805           811        
TPSSh         814   815     824     821        
wB97X-D     801   810   810   814   814 810 816     814  
B97D3   779     823       825             824  
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 1133 759 803 765 808 828 825 807 833 811 826 821 813 811 808 808  
MP2=FULL 1135 759 803 765 808 829 826 806 833 811   822 817 812   815  
MP3         811                        
MP3=FULL         811                        
MP4   770     812       839       689        
B2PLYP         807               811        
Configuration interaction CID   765 803 770 808     808                  
CISD   766 804 771 809     809                  
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   759 796 765 801 822 819 802 830 801   814 805        
QCISD(T)         792             806 796   794 791  
Coupled Cluster CCD   758 795 763 800 821 818 801 829 801   813 805   802 801  
CCSD         801                        
CCSD(T)                       806 796   794 791  
CCSD(T)=FULL         793                        
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 736 805 749 811 737 745
density functional B3LYP 757 804 768 811 763 768
Moller Plesset perturbation MP2 761 797 772 801 767 770
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.