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
Oxygen diatomic O2 HO2+ Hydroperoxy cation

Bonding changes

Bond type O=O lost 1
Bond type H-O gained 1
Bond type O-O gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G2 493
G3 491
G3B3 491
G4 494
CBS-Q 483

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 676 476 476 450 497 514 509 498 515 524 441 515 524 524 513 521 523
ROHF 459 297 261 275 326 343 340 325 293 301   343 356 300 290 297 299
density functional LSDA 709 506 506 467 507 518 499 494 509 527   521 363 362 504 508 360
SVWN                     549            
BLYP 719 525 525 484 365 533 510 510 524 543   535 527        
B1B95 686 499 499 469 512 525 512 329 521 534   349 527 364 515 522 362
B3LYP 698 507 507 471 512 525 507 503 518 534 575 526 523 521 511 516 518
B3LYPultrafine         512                     516  
B3PW91 695 335 505 474 517 530 517 509 525 539   530 532        
mPW1PW91 691 502 502 472 515 529 516 508 524 538   529 532   591 599  
M06-2X     501                            
PBEPBE 718 522 522 485 363 537 415 355 370 546   538 375 373 575 424 370
TPSSh         522   357     378     536        
wB97X-D     336   515       360       372     530  
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 687 440 440 304 481 504 491 481 511 510 390 514 508 503 495 499 499
MP2=FULL 687 440 440 304 481 505 492 482 512 510   514 511 504 383 503 501
ROMP2 151 -486 -486 -521 -669 -652 -671 -743 -726 -823   -667 -899 -986 -724 -926  
MP3         496                        
MP3=FULL         497   512                    
MP4   517     508       536       417        
B2PLYP                         370        
Configuration interaction CID   481 481 452 497     498                  
CISD   497 497 463 503     503                  
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   471 592 477 510 534 522 508 537 534   541 534   567 567  
QCISD(T)         506             411 531   519 522  
Coupled Cluster CCD   477 477 449 496 520 510 497 526 523   528 524   512 516  
CCSD         506             578 571        
CCSD(T)         507             539 407 548 520 522 543
CCSD(T)=FULL         -5020             566 558   548 549  
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 451 499 457 504 462 462
density functional B3LYP 464 506 468 507 475 476
Moller Plesset perturbation MP2 409 478 413 479 408 408
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.