Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Name | Species | Species | Name | |
---|---|---|---|---|
Carbonyl fluoride | FCO | → | HFCO+ | formyl fluoride cation |
Bonding changes |
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Bond type H-C gained 1 |
composite | G2 | 504 |
---|---|---|
G3 | 504 | |
G3B3 | 510 | |
G4 | 512 | |
CBS-Q | 497 |
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 | 863 | 594 | 594 | 579 | 613 | 619 | 606 | 608 | 614 | 629 | 609 | 617 | 619 | 617 | 609 | 616 | 616 |
ROHF | 599 | 599 | 583 | 612 | 618 | 598 | 606 | 612 | 607 | 616 | 616 | 613 | 607 | 613 | 613 | |||
density functional | LSDA | 768 | 527 | 527 | 503 | 527 | 531 | 501 | 507 | 513 | 538 | 502 | 527 | 513 | 504 | 507 | ||
BLYP | 797 | 563 | 563 | 538 | 562 | 567 | 531 | 541 | 546 | 573 | 532 | 559 | 545 | |||||
B1B95 | 784 | 549 | 549 | 531 | 558 | 558 | 539 | 545 | 550 | 570 | 541 | 558 | 551 | 541 | 546 | |||
B3LYP | 798 | 558 | 558 | 536 | 563 | 567 | 538 | 544 | 550 | 574 | 539 | 561 | 550 | 546 | 539 | 544 | 544 | |
B3LYPultrafine | 558 | 563 | 567 | 538 | 544 | 539 | 561 | 550 | 539 | 544 | ||||||||
B3PW91 | 796 | 554 | 554 | 537 | 563 | 568 | 544 | 549 | 554 | 576 | 547 | 564 | 557 | |||||
mPW1PW91 | 798 | 555 | 555 | 538 | 565 | 570 | 546 | 552 | 557 | 578 | 549 | 566 | 559 | 549 | 554 | |||
M06-2X | 788 | 535 | 535 | 523 | 548 | 552 | 529 | 531 | 536 | 558 | 529 | 547 | 535 | 531 | 531 | |||
PBEPBE | 794 | 556 | 556 | 535 | 559 | 564 | 532 | 542 | 547 | 571 | 535 | 558 | 546 | 534 | 538 | |||
PBEPBEultrafine | 556 | 559 | 564 | 532 | 542 | 535 | 558 | 546 | 534 | 538 | ||||||||
PBE1PBE | 800 | 553 | 553 | 536 | 562 | 562 | 543 | 549 | 555 | 575 | 545 | 563 | 556 | 546 | 550 | |||
HSEh1PBE | 800 | 553 | 553 | 536 | 562 | 567 | 521 | 548 | 554 | 575 | 544 | 563 | 555 | 545 | 550 | |||
TPSSh | 562 | 562 | 546 | 573 | 577 | 553 | 559 | 555 | 574 | 566 | 556 | 560 | ||||||
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 | 861 | 529 | 529 | 495 | 513 | 531 | 505 | 507 | 525 | 529 | 514 | 531 | 516 | 506 | 502 | 505 | 502 |
MP2=FULL | 862 | 529 | 529 | 495 | 513 | 531 | 505 | 507 | 525 | 530 | 514 | 532 | 520 | 507 | 502 | 508 | 503 | |
ROMP2 | 806 | 512 | 512 | 473 | 506 | 524 | 499 | 502 | 519 | 525 | 508 | 525 | 512 | 496 | ||||
MP3 | 555 | 553 | 563 | 575 | 565 | |||||||||||||
MP3=FULL | 555 | 553 | 563 | 576 | 569 | |||||||||||||
MP4 | 549 | 540 | 550 | 539 | 559 | 541 | 528 | 528 | ||||||||||
MP4=FULL | 549 | 540 | 550 | 560 | 545 | 529 | 532 | |||||||||||
B2PLYP | 805 | 545 | 545 | 517 | 546 | 555 | 527 | 533 | 542 | 559 | 530 | 551 | 540 | 527 | 531 | |||
B2PLYP=FULL | 805 | 545 | 545 | 517 | 546 | 555 | 527 | 533 | 542 | 560 | 530 | 551 | 541 | 527 | 532 | |||
Configuration interaction | CID | 566 | 566 | 539 | 564 | 560 | ||||||||||||
CISD | 566 | 566 | 539 | 564 | 560 | |||||||||||||
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 | 558 | 558 | 525 | 554 | 572 | 548 | 549 | 567 | 572 | 557 | 573 | 561 | 547 | 551 | |||
QCISD(T) | 549 | 550 | 569 | 553 | 539 | 541 | ||||||||||||
QCISD(T)=FULL | 549 | 543 | 569 | 557 | 543 | 540 | 545 | 539 | ||||||||||
QCISD(TQ) | 551 | 544 | 570 | 556 | 542 | |||||||||||||
QCISD(TQ)=FULL | 551 | 545 | 571 | |||||||||||||||
Coupled Cluster | CCD | 560 | 560 | 530 | 553 | 572 | 550 | 550 | 568 | 571 | 559 | 573 | 562 | 548 | 553 | |||
CCSD | 555 | 559 | 574 | 563 | 553 | 548 | 553 | |||||||||||
CCSD=FULL | 555 | 559 | 575 | 567 | 554 | 549 | 556 | |||||||||||
CCSD(T) | 550 | 552 | 569 | 553 | 542 | 540 | 542 | |||||||||||
CCSD(T)=FULL | 550 | 552 | 570 | 558 | 543 | 541 | 545 | |||||||||||
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 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 581 | 613 | 584 | 608 | 579 | 579 | |||
density functional | B3LYP | 525 | 553 | 528 | 550 | 523 | 524 | |||
Moller Plesset perturbation | MP2 | 492 | 504 | 488 | 501 | 483 | 483 |