return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Proton Affinity > Calculated Proton affinity OR Calculated > Energy > Ion > Calculated Proton affinity

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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 737 494 494 489 554 565 547 547 556 586 548 551 569 554 565
density functional LSDA 765 542 542 513 568 576 531 544 551 588   564 555 538  
SVWN   542     568   531                
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 748 533 533 509 565 573 532 545 553 587 535 559 557 537 546
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     -4584   554         580     547   540
PBEPBE 762 542 542 514 574 582 536 553 561 595     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   521   566           561
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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 797 525 525 486 547 568 504 547 568 585 544 564 563 536 547
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) TZVP 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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-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
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.