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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: Calculated > Energy > Excited State > Singlet triplet gap |
semi-empirical | PM3 | |
---|---|---|
composite | G2 | 587 |
G3 | 578 | |
G3B3 | 575 | |
G4 | 580 | |
CBS-Q | 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 | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 413 | 462 | 462 | 436 | 501 | 501 | 499 | 507 | 507 | 505 | 503 | 506 | 504 | 503 | 497 | 501 | 502 | 501 | |
density functional | LSDA | 539 | 548 | 548 | 531 | 565 | 565 | 562 | 574 | 574 | 570 | 570 | 567 | 571 | 562 | 567 | ||||
BLYP | 524 | 535 | 535 | 518 | 553 | 553 | 551 | 561 | 561 | 559 | 557 | 554 | 559 | |||||||
B1B95 | 543 | 556 | 556 | 538 | 569 | 576 | 573 | 583 | 583 | 580 | 572 | 578 | 573 | 566 | 569 | |||||
B3LYP | 529 | 543 | 543 | 524 | 563 | 563 | 560 | 570 | 570 | 568 | 566 | 565 | 569 | 568 | 560 | 565 | 566 | |||
B3LYPultrafine | 563 | |||||||||||||||||||
B3PW91 | 525 | 533 | 533 | 514 | 551 | 551 | 548 | 557 | 557 | 555 | 553 | 553 | 554 | |||||||
mPW1PW91 | 523 | 529 | 532 | 512 | 547 | 547 | 544 | 553 | 555 | 553 | 552 | 550 | 551 | 545 | 549 | |||||
M06-2X | 548 | 553 | 553 | 535 | 578 | 578 | 576 | 583 | 583 | 582 | 578 | 581 | 579 | 576 | 576 | |||||
PBEPBE | 524 | 529 | 529 | 512 | 545 | 545 | 541 | 550 | 550 | 549 | 547 | 546 | 548 | 540 | 544 | |||||
HSEh1PBE | 524 | 532 | 532 | 513 | 550 | 550 | 547 | 556 | 556 | 554 | 552 | 552 | 553 | 546 | 549 | |||||
TPSSh | 544 | 541 | 547 | 547 | ||||||||||||||||
wB97X-D | 547 | 567 | 565 | 575 | 570 | 565 | 572 | 569 | ||||||||||||
B97D3 | 528 | 548 | 546 | 555 | 553 | 552 | 554 | 550 | ||||||||||||
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 | aug-cc-pVQZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 645 | 618 | 618 | 599 | 618 | 618 | 614 | 623 | 623 | 621 | 619 | 619 | 619 | 620 | 607 | 614 | |||
MP2=FULL | 646 | 618 | 618 | 599 | 618 | 618 | 614 | 623 | 623 | 622 | 619 | 619 | 620 | 620 | 607 | 615 | 618 | |||
MP3 | 600 | |||||||||||||||||||
MP3=FULL | 600 | 596 | ||||||||||||||||||
MP4 | 613 | 621 | 627 | 621 | ||||||||||||||||
Configuration interaction | CID | 565 | 565 | 542 | 590 | 595 | ||||||||||||||
CISD | 539 | 539 | 516 | 577 | 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 | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 526 | 526 | 504 | 570 | 570 | 568 | 579 | 579 | 579 | 574 | 574 | 577 | 564 | 573 | |||||
QCISD(T) | 574 | 578 | 578 | 580 | 568 | 576 | ||||||||||||||
Coupled Cluster | CCD | 576 | 576 | 555 | 603 | 603 | 599 | 609 | 609 | 608 | 604 | 606 | 606 | 595 | 601 | |||||
CCSD | 573 | 577 | 580 | |||||||||||||||||
CCSD(T) | 578 | 582 | 582 | 585 | 585 | 572 | 580 | 583 | ||||||||||||
CCSD(T)=FULL | 578 | 583 | 582 | 586 | 586 | 572 | 583 | 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 | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 421 | 491 | 424 | 496 | 423 | 423 | 503 | ||
density functional | B3LYP | 500 | 543 | 505 | 549 | 508 | 508 | 567 | ||
PBEPBE | 547 | |||||||||
Moller Plesset perturbation | MP2 | 592 | 613 | 600 | 618 | 597 | 598 | 617 |
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