National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
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IXFeedback
XOlder CCCBDB versions
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XIII Vibrations
XIVReaction data
XVEntropy data
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XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.D.11.

Calculated Proton Affinity

Name Species   Species Name
Phosphino radical PH2 PH3+ Phosphine 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 G4 671
CBS-Q 671

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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF   667 699 682 710 718 717 712   722 720 714 722 713  
ROHF   667 704   715 723 722 716       719 729    
density functional LSDA 909 657 664 667 672 676 673 669 675 675   673 673 667  
SVWN   657     672   673       674        
BLYP   677 691 685 696 702 697 690       697 699    
B1B95 908 925 688 688 696 703 700 695 702 703   697 701 693  
B3LYP   675 691 684 698 704 701 694   704 701 699 702 694  
B3LYPultrafine                             702
B3PW91 916 678 691 690 701 707 705 701 709 708   703 707    
mPW1PW91   679     703 709 707 702       705 709    
M06-2X     694   694                    
PBE1PBE         697                    
HSEh1PBE   674     697   701           702    
TPSSh         708   712     715     715    
wB97X-D     693   704       711       710   710
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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 955 683 695 693 702 719   702 722 704 716 707 705 698 702
MP2=FULL   683     702 719 718 701 721     708      
MP3=FULL         701   718                
MP4   689     701               702    
B2PLYP         699               702    
Configuration interaction CID         703     703              
CISD         702                    
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 aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   690     701 719 717 702 724     708 705    
QCISD(T)         701             708 702    
Coupled Cluster CCD   691     702 719 718 702       708 706    
CCSD         702                    
CCSD(T)                       708 702    
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 aug-cc-pVDZ aug-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
hartree fock HF 684 710 683 707 678 678
density functional B3LYP 680 694 679 691 679 683
Moller Plesset perturbation MP2 695 693 694 689 695 693
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.