National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
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
Dioxirane CH2O2 CH3OO+ methylperoxy cation

Bonding changes

Bond type H-C changed by +1
Bond type C-O changed by -1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G2 477
G3 479
G4 488
CBS-Q 470

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
hartree fock HF 716 483 483 513 507 512 507 514 518 525 516 520 520 521 519 518
density functional LSDA         501 504 483 490 494 510   508 490   486  
SVWN   510     501   483       497          
BLYP   560 560 543 547 551 525 539 542 558   554 536      
B1B95 724 505 505 505 507 511 496 505 508     514 505     512
B3LYP 746 525 525 518 523 527 507 518 521 535 518 530 517   511 510
B3LYPultrafine         523                     510
B3PW91 738 513 513 513 517 521 506 513 516 529   524 515      
mPW1PW91 730 504 504 508 511 516 501 508 512 524   519 510      
M06-2X     488   488                      
PBEPBE 766 542 542 533 537 541 520 530 533 547   543 528      
PBE1PBE         509                      
HSEh1PBE   504     511   500           508      
TPSSh         525   513     536     521      
wB97X-D     516   520   510   521   518 510 522     518
B97D3   560     561       559             548
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
Moller Plesset perturbation MP2 861 576 576 541 506 523   515 528 514 523 534 504   501 492
MP2=FULL 861 576 576 541 505 523 504 514 527 514   534 504     494
MP3=FULL         493   499                  
MP4   601     527                      
B2PLYP         518               514      
Configuration interaction CID   519 519 513 499     511                
CISD   527 527 517 503     514                
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
Quadratic configuration interaction QCISD   562 562 532 518 534 519 529 542 531   547 522      
QCISD(T)         522                      
Coupled Cluster CCD   534 534 517 507 524 510 519 532 522   538        
CCSD         516                      
CCSD(T)         522                      
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

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 522 500 518 505 522 522
density functional B3LYP 518 510 515 511 521 521
Moller Plesset perturbation MP2 548 496 539 500 543 542
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.