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Calculated Proton Affinity

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Name Species   Species Name
Hydrogen chloride HCl H2Cl+ dihydrogen monochloride cation

Bonding changes

Bond type H-Cl changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 531
G3 530
G3B3 515
G3MP2 531
G4 536
CBS-Q 526

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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
hartree fock HF 567 452 509 461 518 534 534 522 540 545 551 542 553 542 550 552 538 550 552 547 553 543 553
density functional LSDA 588 861 519 486 525 536 532 519 533 545 543 537   544 543 544 535 542 544 547 546 543 546
BLYP 597 501 538 505 543 555 548 535 548 563 558 554   560 560   549 557   564 562 560 562
B1B95 587   531 493 537 550 547 516 549 559 559 553   556 559 560 548 558 559 559 561 555 562
B3LYP 585 488 530 494 536 548 544 531 546 557 556 550 560 555 556 557 546 554 556 559 559 554 559
B3LYPultrafine   488     536 548 544 531   557 556 550   555 556   546 554   559 559 554 559
B3PW91 583 488 531 497 540 552 550 539 553 562 563 556   558 563   553 562   562 565 558 566
mPW1PW91 580 487 530 494 540 552 550 539 552 560 562 555   559 564   551 560   561 564 557 564
M06-2X 570 472 519 479 525 537 534 523 537 545 547 539   544 546   537 545   548 548 544 548
PBEPBE 595 498 536 503 542 554 550 538 552 563 561 557 565 561 562 563 552 560 562 565 565 560 565
PBEPBEultrafine   498     542 554 550 538   563 561 557   561 562   552 560   565 564 560 565
PBE1PBE 581   527 491 535 521 546 534 549 558 559 553   555 559   549 558   559 562 555 562
HSEh1PBE 582 484 527 491 535 548 546 534 549 558 559 552   555 559   549 557   559 561 555 561
TPSSh         542   552     563         565                
wB97X-D     529   539   549   553     555   549 563     562          
B97D3   508     555   562   564   573       574     572          
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
Moller Plesset perturbation MP2 596 474 522 480 529 555 554 530 562 545 549 560 557 558 554 551 542 550 549 563 556 559 556
MP2=FULL 596 474 522 480 529 556 555 531 563 546 550 561   560 557 553 544 555 552 564 559 560 556
MP3         535   556       554 567   566 560         571 561 567 561
MP3=FULL         535   562                                
MP4   481     537       572   555 570   569 561   552 556   574 563 570 563
MP4=FULL   481     537       573   557     570 564   553 561   575 566 571 563
B2PLYP 585 480 526 486 532 549 546 529 550 552 552 552   554 554   543 551   559 556 555 557
B2PLYP=FULL   480     532   546                                
Configuration interaction CID   479 528 486 535     538     556     565 561         570 563 566 563
CISD   465 529 487 536     538     557     566 561         571 563 567 563
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
Quadratic configuration interaction QCISD   482 531 489 537 564 563 540 571 553 557 570   568 562   552 558   573 564 569 564
QCISD(T)         538     541     556 571   570 562   553 557   557 564 571 564
QCISD(TQ)         539   565       556     571 562 557 553 558 555        
Coupled Cluster CCD   481 530 487 537 563 563 539 571 552 556 569   567 561   552 558   572 563 568 563
CCSD         537         553 557 570   568 562 558 552 558 556 573 564 569 564
CCSD=FULL         538         554 559 571   569 565 560 554 563 559 574 567 570 564
CCSD(T)         538 565 564 541 573 553 556 571   570 562 557 553 557 555 557 564 571 564
CCSD(T)=FULL         539           558 573   572 565 559 555 562 558 576 567 572 564
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ

Proton Affinities in kJ/mol
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         461 524 471 529 455 463
density functional B3LYP         490 539 499 543 487 495
Moller Plesset perturbation MP2         483 530 491 533 482 486
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.