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
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XIII Vibrations
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XVEntropy data
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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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 676 476 476 450 497 514 509 498 515 524 664 515 524 524 513 521 523
ROHF 459 297 261 275 326 343 340 325 293 301   343 356 300 290 297 299
density functional LSDA 709 345 506 467 507 518 499 494 509 527 549 521 363 362 504 508 360
SVWN   577     553 566 547 539 556 572 549 568 560   549 553  
BLYP 719 525 525 484 365 533 510 510 524 543 567 535 527   414 420  
B1B95 686 320 499 469 512 525 512 329 521 534 580 349 527 364 352 522 362
B3LYP 698 507 507 471 512 525 507 503 518 534 575 526 523 521 511 516 518
B3LYPultrafine   432     348 426 411 403     413 426 587   413 516  
B3PW91 695 335 505 474 517 530 517 509 525 539 589 530 532   420 428  
mPW1PW91 691 502 502 472 515 529 516 508 524 538 592 529 532   591 599  
M06-2X 767 575 501 542 401 573 561 549 408 578 563 572 414   562 411  
PBEPBE 718 522 522 485 363 537 415 355 370 546 577 538 375 373 575 581 370
PBEPBEultrafine   436     417 432 415 409     418 593 431   575 581  
PBE1PBE 792 600 600 564 586 586 588 578 596 608 591 600 602   589 596  
HSEh1PBE 607 598 598 563 585 600 416 577 594 607 589 599 600   588 595  
TPSSh   435 435 399 522 435 357 413   378 426 433 536   425 432  
wB97X-D     336   515   516   360   522 516 372     530  
B97D3   523     533       539             538  
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 687 440 440 304 481 504 491 481 511 510 517 514 508 503 495 499 499
MP2=FULL 687 440 440 304 481 505 492 482 512 510 517 514 511 504 510 503 501
ROMP2 151 -486 -486 -521 -669 -652 -671 -743 -726 -823 354 -667 -899 -986 -724 -926  
MP3         496   403       423 429 426        
MP3=FULL         497   512       424 429 428        
MP4   517     508       536   537 555 538   534 527  
MP4=FULL   500     522       548     555 541   534 530  
B2PLYP 615 418 418 377 553 417 404 394 415 423 408 420 370   405 411  
B2PLYP=FULL 615 418 418 377 399 418 404 394 415 423 408 420 419   405 412  
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   592 592 477 510 534 522 508 537 534 574 541 534   567 567  
QCISD(T)         506     407     557 411 531   519 522  
QCISD(T)=FULL         409   423         441 435 426 422 426 423
QCISD(TQ)         405   419         438 431 424 418 422  
QCISD(TQ)=FULL         405                   419    
Coupled Cluster CCD   477 477 449 496 520 510 497 526 523 558 528 524   512 516  
CCSD         506         431 569 578 571 563 562 562 560
CCSD=FULL         408         431 569 578 573 427 422 565 424
CCSD(T)         507 433   405 436 429 555 539 407 548 520 522 543
CCSD(T)=FULL         -5020           555 566 558 548 548 549  
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.