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Calculated Proton Affinity

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Name Species   Species Name
Carbonyl fluoride FCO HFCO+ formyl fluoride cation

Bonding changes

Bond type H-C gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 504
G3 504
G3B3 510
G4 512
CBS-Q 497

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
hartree fock HF 863 594 594 579 613 619 606 607 614 629 609 617 619 617 609 616 616
ROHF   599 599 583 612 618 598 606 612   607 616 616 613 607 613 613
density functional LSDA 768 527 527 503 527 531 501 507 513 538 502 527 513   504 507  
SVWN   527     527 531 501 507 513 538   527 513   504 507  
BLYP 797 563 563 538 562 567 531 541 546 573 532 559 545        
B1B95 784 549 549 531 558 558 539 545 550 570 541 558 551   541 546  
B3LYP 798 558 558 536 563 567 538 544 550 574 539 561 550 546 539 544 544
B3LYPultrafine   558     563 567 538 544     539 561 550   539 544  
B3PW91 796 554 554 537 563 568 544 549 554 576 547 564 557        
mPW1PW91 798 555 555 538 565 570 546 552 557 578 549 566 559   549 554  
M06-2X 788 535 -2575 523 548 552 529 531 536 558 529 547 535   531 531  
PBEPBE 794 556 556 535 559 564 532 542 547 571 535 558 546   534 538  
PBEPBEultrafine   556     559 564 532 542     535 558 546   534 538  
PBE1PBE 800 553 553 536 562 562 543 549 555 575 545 563 556   546 550  
HSEh1PBE 800 553 553 536 562 567 521 548 554 575 544 563 555   545 550  
TPSSh   562 562 546 573 577 553 559     555 573 566   556 560  
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
Moller Plesset perturbation MP2 861 529 529 495 513 531 505 507 525 529 514 531 516 506 502 505 502
MP2=FULL 862 529 529 495 513 531 505 507 525 530 514 532 520 507 502 508 503
ROMP2 806 512 512 473 506 524 499 502 519 525 508 525 512   496    
MP3         555   553       563 575 565        
MP3=FULL         555   553       563 576 569        
MP4   549     540       550   539 559 541   528 528  
MP4=FULL   549     540       550     560 545   529 532  
B2PLYP 805 545 545 517 546 555 527 533 542 559 530 551 540   527 531  
B2PLYP=FULL 805 545 545 517 546 555 527 533 542 560 530 551 541   527 532  
Configuration interaction CID   566 566 539 564     560                  
CISD   566 566 539 564     560                  
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
Quadratic configuration interaction QCISD   558 558 525 554 572 548 549 567 572 557 573 561   547 551  
QCISD(T)         549           550 569 552   539 541  
QCISD(T)=FULL         549   542         569 557 543 540 545 539
QCISD(TQ)         551   544         570 556   542    
QCISD(TQ)=FULL         551   545         571          
Coupled Cluster CCD   560 560 530 553 572 550 550 568 571 559 573 562   548 553  
CCSD         555           559 574 563 553 548 553  
CCSD=FULL         555           559 575 567 554 549 556  
CCSD(T)         550           551 569 553 542 540 542  
CCSD(T)=FULL         550           552 570 558 543 541 545  
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

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 581 613 584 608 579 579
density functional B3LYP 525 553 528 550 523 524
Moller Plesset perturbation MP2 492 504 488 501 483 483
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.