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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 | |
---|---|---|---|---|
Acetyl radical | CH3CO | → | C2H4O+ | ethylene oxide cation |
Bonding changes |
---|
Bond type H-C changed by +1 Bond type C=O lost 1 Bond type C-O gained 2 |
composite | G2 | 506 |
---|---|---|
G3 | 507 | |
G3B3 | 517 | |
G4 | 519 | |
CBS-Q | 502 |
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 762 | 625 | 625 | 599 | 598 | 604 | 592 | 466 | 472 | 482 | 590 | 474 | 590 | 571 | 472 | 471 | 473 | 594 |
ROHF | 625 | 625 | 599 | 596 | 601 | 570 | 585 | 588 | 593 | ||||||||||
density functional | BLYP | 834 | 477 | 477 | 460 | 581 | 476 | 447 | 443 | 558 | 475 | 461 | 449 | 445 | |||||
B1B95 | 829 | 576 | 576 | 557 | 583 | 565 | 561 | 546 | 562 | 582 | 568 | 573 | 566 | ||||||
B3LYP | 838 | 582 | 582 | 565 | 575 | 580 | 556 | 551 | 556 | 579 | 551 | 551 | 565 | 557 | 553 | 553 | |||
B3LYPultrafine | 575 | 556 | 557 | 553 | |||||||||||||||
B3PW91 | 838 | 584 | 584 | 569 | 583 | 587 | 569 | 563 | 569 | 588 | 575 | 572 | 567 | ||||||
mPW1PW91 | 842 | 589 | 585 | 570 | 587 | 592 | 573 | 568 | 570 | 589 | 579 | 576 | 568 | ||||||
M06-2X | 572 | 568 | |||||||||||||||||
PBEPBE | 836 | 586 | 588 | 593 | 568 | 565 | 570 | 594 | 565 | 579 | 572 | ||||||||
PBEPBEultrafine | 588 | ||||||||||||||||||
PBE1PBE | 582 | ||||||||||||||||||
HSEh1PBE | 583 | 581 | 567 | 570 | |||||||||||||||
TPSSh | 602 | 588 | 607 | 591 | |||||||||||||||
wB97X-D | 579 | 463 | 450 | 563 | 447 | 455 | 455 | 564 | |||||||||||
B97D3 | 593 | 593 | 576 | 577 | 573 | 571 | 580 | 575 | |||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 429 | 429 | 400 | 522 | 420 | 400 | 505 | 403 | 412 | 400 | 404 | 390 | ||||||
MP2=FULL | 770 | 429 | 429 | 400 | 405 | 420 | 400 | 389 | 403 | 404 | 405 | ||||||||
MP3 | 566 | 591 | |||||||||||||||||
MP3=FULL | 565 | 564 | |||||||||||||||||
MP4 | 454 | 433 | |||||||||||||||||
B2PLYP | 556 | 542 | 543 | ||||||||||||||||
B2PLYP=FULL | 568 | 556 | 542 | ||||||||||||||||
Configuration interaction | CID | 592 | 592 | 566 | 569 | 555 | 567 | 568 | |||||||||||
CISD | 593 | 593 | 567 | 571 | 556 | 567 | 568 | ||||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 582 | 582 | 555 | 565 | 579 | 561 | 549 | 562 | ||||||||||
QCISD(T) | 564 | 561 | |||||||||||||||||
Coupled Cluster | CCD | 586 | 586 | 559 | 562 | 578 | 560 | 547 | 560 | ||||||||||
CCSD | 567 | 582 | 564 | 436 | 564 | ||||||||||||||
CCSD(T) | 451 | 464 | 445 | 433 | 448 | 445 | |||||||||||||
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 | cc-pVQZ | 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 | 610 | 607 | 609 | 584 | 480 | 480 | 593 | ||
density functional | B3LYP | 580 | 582 | 574 | 571 | 565 | 565 | 554 | ||
PBEPBE | 568 | |||||||||
Moller Plesset perturbation | MP2 | 409 | 407 | 404 | 402 | 395 | 395 | 512 |