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Calculated Proton Affinity

20 10 26 10 44
Name Species   Species Name
Nitrogen trifluoride NF3 NF3H+ protonated nitrogen trifluoride

Bonding changes

Bond type H-N gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G2 508
G3 508
G3B3 512
G4 513
CBS-Q 504

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 cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF 737 494 494 489 555 565 547 547 556 586   548 551 569 554 565 565
density functional LSDA 765 542 542 513 568 576 531 544 551 588     564 555 538    
BLYP 760 543 543 510 564 572 520 540 547 584   525 558 548 526 534  
B1B95 737 526 526 508 566 566 541 550 557 590   544 560 564 546 556  
B3LYP 748 534 534 509 565 573 532 545 553 587   535 559 557 537 546  
B3LYPultrafine   534     565 573 532 545       535 559 557 537 546  
B3PW91 746 532 532 513 573 581 547 555 563 597   550 567 570 552 562  
mPW1PW91 744 530 530 513 573 581 547 556 564 598   552 567 572 553 564  
M06-2X 738 511 511 502 555 563 531 535 542 580   530 549 547 537 540  
PBEPBE 762 543 543 514 574 582 536 553 560 595   541 567 564 541 550  
PBEPBEultrafine   543     574 582 536 553       541 567 563 541 550  
PBE1PBE 747 530 530 512 573 573 547 557 565 597   551 567 572 553 562  
HSEh1PBE 747 531 531 512 572 581 546 555 563 596   549 566 570 552 561  
TPSSh 749 530 530 510 570 578 542 551 558 593   545 563 566 547 557  
wB97X-D 744 531 531 513 571 579 547 555 562 597   553 566 573 554 567  
B97D3 746 536 536 513 577 586 545 559 566 600 561 550 570 572 550 561  
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 cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 797 525 525 486 547 568 530 547 568 585   544 564 563 536 547  
MP2=FULL 798 525 525 486 548 569 531 548 569 588   545 565 568 537 555  
MP3         550   616                    
MP3=FULL         550   542                    
MP4         545                        
B2PLYP 760 527 527 498 557 569 529 545 556 584   536 558 557 535 544  
B2PLYP=FULL 760 527 527 498 557 570 529 545 557 585   536 559 559 535 547  
B2PLYP=FULLultrafine 760 527 527 498   570 529 545 557 585   536     535    
Configuration interaction CID   526 526 502 553     553                  
CISD   527 527 502 554     553                  
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 cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   533 533 499 550 571 536 551 572 588   550 567 569 543 555  
QCISD(T)         548     549       548 566   538 550  
QCISD(T)=FULL         549               567   539 559  
Coupled Cluster CCD   532 532 500 550 571 539 551 572 588   552 567 570 546 558  
CCSD         551         589   551 568 570 545 557  
CCSD=FULL         552         593   552 569 576 546 565  
CCSD(T)         548 570   550 571 586   548 567 566 539 550  
CCSD(T)=FULL         549               568 572 540 531  
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 cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ

Proton Affinities in kJ/mol
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 486 543 488 546 483 483     566
density functional B3LYP 488 539 487 538 490 489     550
PBEPBE                 556
wB97X-D 508 558 507 557 500 500      
Moller Plesset perturbation MP2 461 520 462 521 457 457     557
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.