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III.D.10.

Calculated singlet - triplet Gaps for CO (Carbon monoxide)

Vibrational zero-point energy (zpe) has not been included. Click on an entry for details including zpe.
singlet - triplet gaps in kJ mol-1.
Negative values indicate that the triplet state has a lower energy than the singlet state.
Methods with predefined basis sets
composite G1 589
G2MP2 589
G2 587
G3 577
G3B3 575
G4 580
CBS-Q 584

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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 413 462 462 436 501 501 499 507 507 505 503 506 504 503 497 501 502
density functional LSDA 539 548 548 531 565 565 562 574 574 570 570 567 571   562 567  
SVWN   548     565 565 562 574 574 570   567 571   562 567  
BLYP 524 535 535 518 553 553 551 561 561 559 557 554 559        
B1B95 543 556 556 538 569 575 573 583 583 580 572 578 573   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 548 553 553 535 578 578 575 583 583 582 578 581 579   576 576  
PBEPBE 524 529 529 512 545 545 541 550 550 549 547 546 548   540 544  
HSEh1PBE 524 532 532 513 550 550 547 556 556 553 552 552 553   546 549  
TPSSh         544   541           547        
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                  
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           582 582 584 585 572 580 583
CCSD(T)=FULL         578           583 582 586 586 572 583 584

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 421 491 424 496 423 423
density functional B3LYP 500 543 505 549 508 508
Moller Plesset perturbation MP2 591 613 600 618 597 598
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.
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