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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Nitric oxide NO NOH+ nitric oxide O-protonated

Bonding changes

Bond type H-O gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 432
G3 433
G3B3 437
G4 439
CBS-Q 430

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
hartree fock HF 659 478 478 452 468 486 481 466 484 488   481 487 484 488 488 481 487 487
ROHF   486 486 460 469 487 464 466 484     482   484 489 489 482 488 489
density functional LSDA 603 461 461 426 439 452 437 428 443 457   436   454 445   438 441  
BLYP 624 484 484 449 462 475 456 453 467 480   457   476 467   457 461  
B1B95 603 470 470 441 454 454 458 448 464 473   458   468 467   458 463  
B3LYP 615 475 475 443 457 471 456 448 464 475   456 462 471 465 464 457 461 462
B3LYPultrafine   475     457 471 456 448       456   471 465   457 461  
B3PW91 611 473 473 445 459 474 463 452 468 478   464   473 472   464 469  
mPW1PW91 610 472 472 445 459 474 463 452 469 478   464   473 472   464 469  
M06-2X 606 464 464 435 446 460 449 437 452 463   449   459 454   449 452  
PBEPBE 617 478 478 446 461 475 459 453 468 479   460 466 475 469   459 464  
PBEPBEultrafine   478     461 475 459 453       460   475 469   459 464  
PBE1PBE 611 471 471 442 457 457 461 450 467 476   461   471 470   461 466  
HSEh1PBE 611 471 471 443 457 472 460 450 466 476   460   471 469   461 465  
TPSSh 616 478 478 450 465 479 468 458 473 483   468   478 476 475 468 472 473
wB97X-D 611 470 470 444 458 472 462 451 467 477   464   472 473 472 463 470 471
B97D3                     476                
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
Moller Plesset perturbation MP2 655 482 482 446 439 464 452 431 461 454   454 450 465 453 447 448 446 444
MP2=FULL 655 482 482 446 439 464 452 431 461 454   454   465 454 447 448 447 444
ROMP2 610 443 443 404 419 444 432 415 445 439   437   448 439   430    
MP3         454   470         472   480 470        
MP3=FULL   492 492 459 454 480 470 448 478 468   472   480 471   466 465  
MP4   497     456       478     471   483 469   465    
MP4=FULL   497     456       478         483 469   465 462  
B2PLYP 613 466 466 431 445 463 450 439 459 464   451   464 458   449 453  
B2PLYP=FULL 613 466 466 431 445 463 450 439 459 464   451   464 458   449 453  
B2PLYP=FULLultrafine 628 478 478 448 460 476 465 454 471 479   465   475 473   465 470  
Configuration interaction CID   494 494 461 457     451                      
CISD   487 487 452 459     453                      
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
Quadratic configuration interaction QCISD   481 481 442 454 479 468 449 478 471   472   482 472   466 466  
QCISD(T)         453     448       471   482 470   464 462  
QCISD(T)=FULL         453   467             482 471 463 464 464 460
QCISD(TQ)         450   464             479 467 461 461 460  
QCISD(TQ)=FULL         450   464             479 469 461 461 462  
Coupled Cluster CCD   494 494 460 457 482 472 450 479 471   473   482 471   467 465  
CCSD         453         471   471   481 471 466 465 465 464
CCSD=FULL         453         471   471   481 472 466 465 467 464
CCSD(T)         453 479   449       471   482 471 464 464 463 461
CCSD(T)=FULL         453             471   482 472 464 464 465 461
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

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         454 473 459 475 461 461
density functional B3LYP         447 460 450 461 451 451
wB97X-D         451 465 454 465 455 455
Moller Plesset perturbation MP2         456 445 455 442 460 459
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.