National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental 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
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 G2 531
G3 530
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
hartree fock HF 567 452 509 461 518 534 534 522 540 545 542 542 550 552 538 550 552 553 543 553
density functional LSDA 588 861 519 486 525 536 532 519 533 545   544 543 544 535 542 544      
SVWN   481     525   532       537                  
BLYP 597 501 538 505 543 555 548 535 548 563   560 560              
B1B95 577 838 530 494 537 550 547 516 549 559   556 559 560 548 557 559      
B3LYP 585 488 530 494 536 548 544 531 546 557 550 555 556 557 546 554 556 559 554 559
B3LYPultrafine         536                     554        
B3PW91 583 488 531 497 540 552 550 539 553 562   558 563              
mPW1PW91 580 487 530 494 540 552 550 539 552 560   559 564              
M06-2X     525   525                              
PBEPBE 595 498 536 503 542 554 550 538 552 563   561 562 563     562      
PBE1PBE         535                              
HSEh1PBE   484     535   546           559              
TPSSh         542   552     563     565              
wB97X-D     529   539   549   553   555 549 563     562        
B97D3   508     555       564             572        
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 cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
Moller Plesset perturbation MP2 596 474 522 480 529 555 554 530 562 545 560 558 554 551 542 550 549 556 559 556
MP2=FULL 596 474 522 480 529 556 555 531 563 546   560 557 553     552 559 560 556
MP3         535                              
MP3=FULL         535   562                          
MP4   481     537       572                      
B2PLYP         532               554              
Configuration interaction CID   479 528 486 535     538                        
CISD     529 487 536     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 cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
Quadratic configuration interaction QCISD   482 531 489 537 564 563 540 571 553   568 562         564 569 564
QCISD(T)         538             570 562   553 557        
Coupled Cluster CCD   481 530 487 537 563 563 539 571 552   567 561   552 558   563 568 563
CCSD(T)         538             570 562   553 557   564 571 564
CCSD(T)=FULL         539             572 565   555 562   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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ

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 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.