National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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III.D.11.

Calculated Proton Affinity

Name Species   Species Name
Carbon dioxide CO2 HOCO+ Hydrocarboxyl cation

Bonding changes

Bond type C=O changed by -1
Bond type C-O gained 1
Bond type H-O gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G4 512
CBS-Q 505

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 772 548 548 524 524 544 536 521 542 551 538 542 546 546 537 544 545
density functional LSDA 702 531 531 507 512 527 509 497 515 532   524 518 517 511 515 516
SVWN   531     512   509       508            
BLYP 722 547 547 522 531 546 525 518 535 553   543 536        
B1B95 705 527 527 504 526 530 516 505 523 537   527 539 538 530 536 537
B3LYP 723 545 545 521 528 544 526 517 535 550 526 541 537 535 527 533 534
B3LYPultrafine         528                     533  
B3PW91 717 542 542 522 529 545 532 520 538 552   542 542        
mPW1PW91 718 545 542 521 530 547 534 522 538 551   545 545        
M06-2X     523   523                        
PBEPBE 714 541 541 519 528 544 526 517 535 550   541 537 535     534
PBE1PBE         525                        
HSEh1PBE   540     525               539        
TPSSh         530   532     553     542        
wB97X-D     546   530       541       546     544  
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 777 550 550 518 515 543 528 512 544 540 534 546 537   526 529  
MP2=FULL 777 550 550 518 515 543 528 512 544 541   546 539     532  
MP3         526                        
MP3=FULL         526   542                    
MP4   548     521       550                
B2PLYP         521                        
Configuration interaction CID   561 561 531 525     523                  
CISD     559 530 524     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 aug-cc-pVQZ
Quadratic configuration interaction QCISD   563 563 532 527 555 541 523 555 551   557 549        
QCISD(T)         524             555 546   536 538  
Coupled Cluster CCD   566 566 535 528 556 543 525 557 552   559 550   540 543  
CCSD         528                        
CCSD(T)                       556 546   536 538  
CCSD(T)=FULL         524                        
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 524 522 527 524 529 529
density functional B3LYP 515 522 518 522 521 521
Moller Plesset perturbation MP2 512 508 514 509 516 516
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.