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Calculated Proton Affinity

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Name Species   Species Name
Nitrous oxide N2O HNNO+ Nitrous oxide, N-protonated

Bonding changes

Bond type H-N gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 532
G3 534
G3B3 531
G4 533
CBS-Q 529

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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 644   496 488 504 517 511 509 520 528   519 525 520 526 516 524
density functional LSDA 683 576 576 557 556 566 552 552 562 574   559   570 565 556 562
BLYP 691 579 579 561 567 576 558 563 573 585   565   579 574 562 568
B1B95 652 539 539 526 551 535 534 535 545 555   558   548 565 555 562
B3LYP 676 564 564 548 553 563 549 552 562 573   556 561 566 564 553  
B3LYPultrafine   564     553 563 549 552       556   566 564 553 560
B3PW91 674 563 563 552 558 568 558 557 568 578   566   570 572 562 570
mPW1PW91 671 562 559 548 557 568 558 558 566 575   563   571 572 559 567
M06-2X 659 535 535 528 530 540 530 528 537 549   535   543 538 533 536
PBEPBE 689 576 576 563 569 579 565 567 577 587   571 576 581 579 568 574
PBEPBEultrafine   576     569 579 565 567       571   581 579 568 574
PBE1PBE 673 559 558 547 553 553 554 554 564 573   561   566 567 557 564
HSEh1PBE 673 560 560 548 553 564 554 554 564 574   560   567 567 558 564
TPSSh 679 560 560 553 562 572 562 562 572 581   568   574 575 566 572
wB97X-D 673 562 562 547 552 563 553 554 564 573   564   597 570 558 568
B97D3                     584            
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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2   567 567 542 541 562 549 548 568 564   563 559 568 562 548 554
MP2=FULL   567 567 542 541 563 550 549 570 566   564   569 567 549 560
MP3         529   565         553   559 552    
MP3=FULL   549 549 524 530 552 542 538 559 556   554   560 558 543 552
MP4   588     553       582     576   582 573 561 565
MP4=FULL   588     554       583         583 579 562 571
B2PLYP 687 566 566 547 549 563 550 551 564 570   558   567 563 552 558
B2PLYP=FULL 687 566 566 547 549 563 550 551 565 570   558   567 565 552 559
B2PLYP=FULLultrafine 666 538 538 523 532 543 532 533 543 553   539   546 547 536 544
Configuration interaction CID   547 547 524 1709     533                  
CISD   548 548 525 527     535                  
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 aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   560 560 534 535 557 545 543 563 559   558   565 557 546 550
QCISD(T)         544     552       567   574 565 554 557
QCISD(T)=FULL         545   555             575 570 555 563
QCISD(TQ)         541   551             572 562 552  
QCISD(TQ)=FULL         542   552             573   552  
Coupled Cluster CCD   555 555 529 530 552 540 538 558 554   553   559 552 541 546
CCSD         534         557   556   563 555 545 548
CCSD=FULL         534         559   556   564 560 545 554
CCSD(T)         543 565   551       566   573 865 553 556
CCSD(T)=FULL         576             567   604 584 586 577
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 aug-cc-pVDZ aug-cc-pVTZ

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         472 501 476 499 488 489
density functional B3LYP         531 544 532 543 547 547
wB97X-D         540 551 541 551 553 553
Moller Plesset perturbation MP2         523 530 523 531 534 534
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.