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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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 728 478 478 452 468 486 481 466 484 488 481 484 488 488 481 487 487
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  
SVWN   461     439 452 437 428 443 457   454 445   438 441  
BLYP 624 484 484 449 462 475 456 453 467 480 457 476 467   457 461  
B1B95 598 460 460 430 454 445 448 439 454 464 458 459 467   458 463  
B3LYP 615 475 475 443 457 471 456 448 464 475 456 471 465 464 457 461 462
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 610 475 472 445 461 476 465 454 469 478 464 473 472   464 469  
M06-2X 606 464 -1507 435 446 460 449 437 452 463 449 459 454   449 452  
PBEPBE 617 478 478 446 461 475 459 453 468 479 460 475 469   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
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 535 482 482 446 439 464 452 431 461 454 454 465 453 447 448 446 444
MP2=FULL 655 482 429 401 439 464 452 431 461 454 454 465 454 447 448 447 444
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   439     456       478   471 483 469   465 461  
MP4=FULL   439     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   493 493 452 459     453                  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP 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) 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 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.