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Calculated singlet - triplet Gaps for CO (Carbon monoxide)

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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
semi-empirical PM3  
composite G2 587
G3 578
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) 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

Methods with effective core potentials (select basis sets)
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
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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