return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) 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
Cyano radical CN HCN+ hydrogen cyanide 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 498
G3 497
G3B3 499
G4 504
CBS-Q 491

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF 621 539 539 541 577 583 578 572 579 590 584 577 584 580 586 585 580 585 585 586
ROHF   587 587 594 611 617 605 604 612     610   613 615 614 612 615 614  
density functional LSDA 531     455                                
BLYP   491 491   541 546 531     549       537     528     538
B1B95 607       545 537 533 528 535 545   541   536 545   540     550
B3LYP 628       554 559 547 542 548 562 548 546 549 551 550 549 545 549 549 550
B3LYPultrafine         554 559 547 542       546   551 550   545 549    
B3PW91 622       551 556 548 541 548 559   547   551 551   548 550   551
mPW1PW91 624       556 561 552 547 552 562   549   556 556   550 553   556
M06-2X 623 521 521 530 543 548 539 530 536 550   536   540 538   536 537    
PBEPBE 541 484 484 480                               530
PBEPBEultrafine   483                                    
PBE1PBE 623       549 549 546 540 547 557   545   549 549   546 548    
HSEh1PBE 624       549 555   540 547 558   545   549 549   546 548    
TPSSh         554 559 551 546   563   550   555 554   551 553    
wB97X-D     537   560   557   558     557   557 562     562    
B97D3                                   551    
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
Moller Plesset perturbation MP2         564 580 570 554 571 573   570 565 571 567 563 562 564 562 567
MP2=FULL         563 580 570 554 571 573   569   572 571 563 563 568 562 571
ROMP2   470 470 469 491   499 486 502 501   502   500 499   492      
MP3         592   614         602   602 599          
MP3=FULL         592   601         602   603 603          
MP4         573       565     564   567 559   558 556    
MP4=FULL         556       564         567 563   558 560    
B2PLYP       524 535 543 533 525 535 543   533   536 535   529 533    
B2PLYP=FULL       524 535 543 533 525 535 543   533   536 536   530 534    
Configuration interaction CID         589     582                        
CISD         568     562                        
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD   503 503 507 528 545 537 523 540 540   540   539 538   532 535   538
QCISD(T)         516     509       516   513 504   501 501    
QCISD(T)=FULL         504   512             514 513 502 503 512    
QCISD(TQ)         501   513             510 501 498 493 485    
QCISD(TQ)=FULL         502   510             511 510 501   507    
Coupled Cluster CCD         588 604 596 581 598 599   596   598 596   591 593    
CCSD         539     535   551   551   551 550 546 545 547 545  
CCSD=FULL         540         552   551   551 554 547 545 552 546  
CCSD(T)         531 548   525     532 529   542 537 520 534 535 518 538
CCSD(T)=FULL         531             530   543 541 520 535 540 520  
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z

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         537 581 537 574 538 538
density functional B3LYP           556 539 553    
Moller Plesset perturbation MP2           568   562    
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.