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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) 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 |
Name | Species | Species | Name | |
---|---|---|---|---|
Nitrogen trifluoride | NF3 | → | NF3H+ | protonated nitrogen trifluoride |
Bonding changes |
---|
Bond type H-N gained 1 |
composite | G2 | 508 |
---|---|---|
G3 | 508 | |
G3B3 | 512 | |
G4 | 513 | |
CBS-Q | 504 |
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 | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 737 | 494 | 494 | 489 | 555 | 565 | 547 | 547 | 556 | 586 | 548 | 551 | 569 | 554 | 565 | 565 | |
density functional | LSDA | 765 | 542 | 542 | 513 | 568 | 576 | 531 | 544 | 551 | 588 | 564 | 555 | 538 | ||||
BLYP | 760 | 543 | 543 | 510 | 564 | 572 | 520 | 540 | 547 | 584 | 525 | 558 | 548 | 526 | 534 | |||
B1B95 | 737 | 526 | 526 | 508 | 566 | 566 | 541 | 550 | 557 | 590 | 544 | 560 | 564 | 546 | 556 | |||
B3LYP | 748 | 534 | 534 | 509 | 565 | 573 | 532 | 545 | 553 | 587 | 535 | 559 | 557 | 537 | 546 | |||
B3LYPultrafine | 534 | 565 | 573 | 532 | 545 | 535 | 559 | 557 | 537 | 546 | ||||||||
B3PW91 | 746 | 532 | 532 | 513 | 573 | 581 | 547 | 555 | 563 | 597 | 550 | 567 | 570 | 552 | 562 | |||
mPW1PW91 | 744 | 530 | 530 | 513 | 573 | 581 | 547 | 556 | 564 | 598 | 552 | 567 | 572 | 553 | 564 | |||
M06-2X | 738 | 511 | 511 | 502 | 555 | 563 | 531 | 535 | 542 | 580 | 530 | 549 | 547 | 537 | 540 | |||
PBEPBE | 762 | 543 | 543 | 514 | 574 | 582 | 536 | 553 | 560 | 595 | 541 | 567 | 564 | 541 | 550 | |||
PBEPBEultrafine | 543 | 574 | 582 | 536 | 553 | 541 | 567 | 563 | 541 | 550 | ||||||||
PBE1PBE | 747 | 530 | 530 | 512 | 573 | 573 | 547 | 557 | 565 | 597 | 551 | 567 | 572 | 553 | 562 | |||
HSEh1PBE | 747 | 531 | 531 | 512 | 572 | 581 | 546 | 555 | 563 | 596 | 549 | 566 | 570 | 552 | 561 | |||
TPSSh | 749 | 530 | 530 | 510 | 570 | 578 | 542 | 551 | 558 | 593 | 545 | 563 | 566 | 547 | 557 | |||
wB97X-D | 744 | 531 | 531 | 513 | 571 | 579 | 547 | 555 | 562 | 597 | 553 | 566 | 573 | 554 | 567 | |||
B97D3 | 746 | 536 | 536 | 513 | 577 | 586 | 545 | 559 | 566 | 600 | 561 | 550 | 570 | 572 | 550 | 561 | ||
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 | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 797 | 525 | 525 | 486 | 547 | 568 | 530 | 547 | 568 | 585 | 544 | 564 | 563 | 536 | 547 | ||
MP2=FULL | 798 | 525 | 525 | 486 | 548 | 569 | 531 | 548 | 569 | 588 | 545 | 565 | 568 | 537 | 555 | |||
MP3 | 550 | 616 | ||||||||||||||||
MP3=FULL | 550 | 542 | ||||||||||||||||
MP4 | 545 | |||||||||||||||||
B2PLYP | 760 | 527 | 527 | 498 | 557 | 569 | 529 | 545 | 556 | 584 | 536 | 558 | 557 | 535 | 544 | |||
B2PLYP=FULL | 760 | 527 | 527 | 498 | 557 | 570 | 529 | 545 | 557 | 585 | 536 | 559 | 559 | 535 | 547 | |||
B2PLYP=FULLultrafine | 760 | 527 | 527 | 498 | 570 | 529 | 545 | 557 | 585 | 536 | 535 | |||||||
Configuration interaction | CID | 526 | 526 | 502 | 553 | 553 | ||||||||||||
CISD | 527 | 527 | 502 | 554 | 553 | |||||||||||||
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 | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 533 | 533 | 499 | 550 | 571 | 536 | 551 | 572 | 588 | 550 | 567 | 569 | 543 | 555 | |||
QCISD(T) | 548 | 549 | 548 | 566 | 538 | 550 | ||||||||||||
QCISD(T)=FULL | 549 | 567 | 539 | 559 | ||||||||||||||
Coupled Cluster | CCD | 532 | 532 | 500 | 550 | 571 | 539 | 551 | 572 | 588 | 552 | 567 | 570 | 546 | 558 | |||
CCSD | 551 | 589 | 551 | 568 | 570 | 545 | 557 | |||||||||||
CCSD=FULL | 552 | 593 | 552 | 569 | 576 | 546 | 565 | |||||||||||
CCSD(T) | 548 | 570 | 550 | 571 | 586 | 548 | 567 | 566 | 539 | 550 | ||||||||
CCSD(T)=FULL | 549 | 568 | 572 | 540 | 531 | |||||||||||||
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 | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 486 | 543 | 488 | 546 | 483 | 483 | 566 | ||
density functional | B3LYP | 488 | 539 | 487 | 538 | 490 | 489 | 550 | ||
PBEPBE | 556 | |||||||||
wB97X-D | 508 | 558 | 507 | 557 | 500 | 500 | ||||
Moller Plesset perturbation | MP2 | 461 | 520 | 462 | 521 | 457 | 457 | 557 |