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Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Excited State > Singlet triplet gap | |
| semi-empirical | PM3 | |
|---|---|---|
| PM6 | ||
| composite | G1 | -2 |
| G2MP2 | -6 | |
| G2 | -4 | |
| G3 | -19 | |
| G3B3 | -30 | |
| G4 | -26 | |
| CBS-Q | -20 |
| 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 | -566 | -29 | -32 | -64 | -60 | -34 | -34 | -27 | -27 | -38 | -26 | -29 | -30 | -30 | -27 | -29 | -29 |
| density functional | LSDA | -1793 | -52 | -65 | -46 | -63 | -63 | -62 | -52 | -52 | -48 | -74 | -55 | -56 | -55 | -53 | ||
| SVWN | -60 | -48 | -124 | -71 | -52 | -57 | -60 | -55 | -48 | -55 | -52 | |||||||
| BLYP | -11167 | -84 | -97 | -90 | -88 | -88 | -92 | -50 | -46 | -106 | -96 | -47 | -96 | -96 | -99 | |||
| B1B95 | -135 | -43 | -43 | -47 | -45 | -45 | -45 | -37 | -37 | -47 | -37 | -37 | -37 | -35 | -37 | |||
| B3LYP | -174 | -39 | -42 | -42 | -39 | -39 | -39 | -38 | -38 | -42 | -37 | -38 | -38 | -38 | -37 | -37 | -37 | |
| B3LYPultrafine | -39 | -39 | -39 | -39 | -38 | -37 | -38 | -38 | -37 | -37 | ||||||||
| B3PW91 | -133 | -46 | -47 | -52 | -48 | -48 | -48 | -40 | -40 | -50 | -39 | -39 | -40 | -38 | -40 | |||
| mPW1PW91 | -145 | -47 | -48 | -54 | -49 | -49 | -50 | -42 | -42 | -52 | -41 | -41 | -42 | -40 | -42 | |||
| M06-2X | -369 | -38 | -40 | -45 | -38 | -38 | -38 | -32 | -32 | -42 | -29 | -30 | -30 | -28 | -29 | |||
| PBEPBE | -71 | -72 | -70 | -68 | -65 | -65 | -63 | -91 | -88 | -65 | -62 | -74 | -79 | -82 | -68 | |||
| PBEPBEultrafine | -98 | -110 | -58 | -110 | -103 | -109 | -109 | -110 | -110 | -110 | ||||||||
| PBE1PBE | -153 | -49 | -49 | -54 | -51 | -51 | -51 | -43 | -43 | -53 | -42 | -42 | -43 | -41 | -43 | |||
| HSEh1PBE | -93 | -48 | -49 | -54 | -50 | -50 | -51 | -43 | -43 | -52 | -42 | -42 | -43 | -40 | -42 | |||
| TPSSh | -152 | -49 | -49 | -54 | -52 | -52 | -53 | -44 | -44 | -55 | -43 | -43 | -44 | -46 | -42 | -44 | -45 | |
| wB97X-D | -226 | -47 | -53 | -45 | -52 | -52 | -52 | -49 | -49 | -51 | -48 | -50 | -49 | -49 | -49 | -49 | -49 | |
| 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 | -432 | -40 | -38 | -53 | -32 | -32 | -31 | -31 | -31 | -28 | -32 | -30 | -27 | -23 | -27 | -26 | -24 |
| MP2=FULL | -421 | -40 | -39 | -53 | -35 | -35 | -34 | -33 | -33 | -39 | -32 | -32 | 0 | -28 | -29 | -32 | -31 | |
| MP3 | -25 | -24 | -24 | -22 | -16 | |||||||||||||
| MP3=FULL | -37 | -32 | -48 | -28 | -28 | -26 | -26 | -26 | -27 | -25 | -24 | -20 | -21 | -21 | ||||
| MP4 | -36 | -26 | -26 | -26 | -23 | -18 | -20 | -19 | ||||||||||
| MP4=FULL | -36 | -28 | -28 | -25 | -23 | -22 | -24 | |||||||||||
| B2PLYP | -326 | -40 | -43 | -43 | -40 | -40 | -40 | -39 | -39 | -41 | -39 | -39 | -38 | -37 | -37 | |||
| B2PLYP=FULL | -322 | -40 | -43 | -44 | -40 | -40 | -40 | -39 | -39 | -44 | -39 | -39 | -39 | -38 | -38 | |||
| B2PLYP=FULLultrafine | -412 | -44 | -47 | -47 | -44 | -44 | -44 | -43 | -43 | -48 | -43 | -43 | -44 | -42 | -43 | |||
| Configuration interaction | CID | -29 | -24 | -47 | -19 | -18 | ||||||||||||
| CISD | -32 | -29 | -48 | -26 | -23 | |||||||||||||
| 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 | -30 | -27 | -41 | -22 | -22 | -22 | -19 | -19 | -18 | -21 | -18 | -16 | -16 | -16 | |||
| QCISD(T) | -32 | -29 | -31 | -28 | -27 | -25 | -27 | |||||||||||
| QCISD(T)=FULL | -36 | -36 | -30 | -33 | -34 | -28 | -34 | -38 | ||||||||||
| QCISD(TQ) | -34 | -34 | -29 | -25 | -19 | -27 | -29 | -20 | ||||||||||
| QCISD(TQ)=FULL | -38 | -38 | -31 | -34 | -34 | -29 | -38 | |||||||||||
| Coupled Cluster | CCD | -23 | -16 | -40 | -10 | -10 | -10 | -10 | -10 | -3 | -10 | -8 | -1 | -5 | -1 | |||
| CCSD | -22 | -18 | -20 | -18 | -16 | 114265 | -16 | -16 | -15 | |||||||||
| CCSD=FULL | -26 | -31 | -21 | -20 | -21 | -21 | -18 | -23 | -26 | |||||||||
| CCSD(T) | -31 | -31 | -28 | -30 | -27 | -26 | 605447 | -24 | -26 | -26 | ||||||||
| CCSD(T)=FULL | -35 | -31 | -29 | -32 | -32 | -27 | -33 | -37 | ||||||||||
| 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 | ||
|---|---|---|---|---|---|---|---|
| hartree fock | HF | -17 | -19 | -14 | -14 | ||
| density functional | B3LYP | -36 | -36 | -14 | -12 | ||
| wB97X-D | -43 | -44 | -46 | -44 | |||
| Moller Plesset perturbation | MP2 | -29 | -31 | -32 |
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