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Calculated Proton Affinity

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Name Species   Species Name
Nitrous oxide N2O NNOH+ Nitrous Oxide, O-protonated

Bonding changes

Bond type N=N lost 1
Bond type N=O lost 1
Bond type H-O gained 1
Bond type N-O gained 1
Bond type N#N gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 544
G3 543
G3B3 545
G4 548
CBS-Q 541

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 855 637 637 599 591 610 605 591 611 615 613 608 614 603 612
density functional LSDA 692 540 540 511 517 530 519 504 522 537 520 530 528 520 525
SVWN   540     517 530 519 504 522 537   530 528 520 525
BLYP 723 574 574 540 547 561 545 537 554 567 547 559 557 546  
B1B95 717 559 559 529 552 535 542 529 547 558 562 548 569 558 566
B3LYP 737 580 580 548 552 567 555 544 562 573 558 565 565 555  
B3LYPultrafine   580     552 567 555 544     558 565 565 555 562
B3PW91 728 573 573 547 550 566 557 544 562 573 561 564 568 558 565
mPW1PW91 732 579 576 549 555 571 562 549 565 575 563 568 573 559 567
M06-2X 762 592 -2226 562 560 575 566 552 570 580 571 574 571 566 569
PBEPBE 711 562 562 533 540 554 542 531 549 561 545 552 553 543 549
PBEPBEultrafine   562     540 554 542 531     545 552 553 543 549
PBE1PBE 732 573 573 546 549 549 556 543 562 571 560 562 566 556 563
HSEh1PBE 732 573 573 546 549 564 555 542 561 571 558 562 565 556 563
TPSSh   573 573 546 551 565 557 544   573 560 564 567 558 564
wB97X-D     583   559   566   571   572 604 579   576
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 763 570 570 530 527 554 543 523 557 548 553 556 551 538 543
MP2=FULL 763 570 570 530 527 554 543 523 557 549 553 556 552 538 544
MP3         575   619       607 605 599    
MP3=FULL         575   595       607 605 599    
MP4   567     534       563   559 564 557 546 548
MP4=FULL   567     533       563     564 557 546 550
B2PLYP 735 573 573 538 541 560 549 535 558 563 554 560 559 547 554
B2PLYP=FULL 735 573 573 538 541 560 549 535 558 563 554 560 559 547 554
Configuration interaction CID   632 632 589 1727     573              
CISD   628 628 586 572     571              
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   626 626 582 569 596 586 566 599 588 598 598 592 581 585
QCISD(T)         559           587 589 581 570 573
QCISD(T)=FULL         558   577         589 581 570 574
QCISD(TQ)         567   585         597 588 578  
QCISD(TQ)=FULL         567   585         597 559 578  
Coupled Cluster CCD   635 635 590 575 603 593 573 606 594 605 605 598 587 590
CCSD         573         592 602 602 595 585 588
CCSD=FULL         573         591 602 602 595 585 589
CCSD(T)         561 589   558     589 591 884 572 574
CCSD(T)=FULL         592           589 621 598 604 590
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 602 595 605 600 606 606
density functional B3LYP 549 556 552 558 549 550
Moller Plesset perturbation MP2 530 527 531 530 529 528
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.