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Calculated Proton Affinity

15 11 04 06 09
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 G1  
G2MP2  
G2 475
G3 475
G3B3 485
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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 737 494 494 489 554 565 547 547 556 586   548 566 551 569 554 565
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       558 548 526  
B1B95 735 504 504 482 566 545 518 527 534 570       539 564 546 556
B3LYP 748 533 533 509 565 573 532 545 553 587   535 550 559 557 537 546
B3LYPultrafine         565                   557   546
B3PW91 746 532 532 513 573 581 547 555 563 597       567 570 553 562
mPW1PW91 744 536 530 513 577 586 552 561 564 598       571 576 553  
M06-2X     510   554         580         547   540
PBEPBE 762 542 542 514 574 582 536 553 561 595     556   563 541 550
PBEPBEultrafine         574                        
PBE1PBE         573                        
HSEh1PBE   530     572   546               570    
TPSSh         570   542     593         566    
wB97X-D     531   571   547   562     553   560 573   567
B97D3   536     577   545   566   561       572   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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 797 525 525 486 547 568 504 547 568 585   544 557 564 563 536 547
MP2=FULL   525     548 569 531 548 569 588       565 568 537 555
MP3         550   587                    
MP3=FULL         550   542                    
MP4         546                        
B2PLYP         557         584         557   544
B2PLYP=FULLultrafine         563                        
Configuration interaction CID         553                        
CISD         554                        
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 aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   533     550 571 536 551 572 588       567 569 543 555
QCISD(T)         548                 566      
Coupled Cluster CCD         550   539             567 570 546 558
CCSD         551         589         570   557
CCSD=FULL         552         593         576   565
CCSD(T)         548                        
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 aug-cc-pVDZ aug-cc-pVTZ

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         486 543 488 546 483 483
density functional B3LYP         488 539 487 538 490 489
Moller Plesset perturbation MP2         461 520 462 521 457 457
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.