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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 | AM1 | |
|---|---|---|
| PM3 | ||
| PM6 | ||
| composite | G1 | -26 |
| G2MP2 | -27 | |
| G2 | -28 | |
| G3 | -40 | |
| G3B3 | -22 | |
| G4 | -17 | |
| CBS-Q | -34 |
| 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 | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | -106 | -120 | -120 | -124 | -94 | -95 | -93 | -88 | -91 | -89 | -92 | -87 | -88 | -87 | -84 | -86 | -86 | -119 | -120 | -119 |
| density functional | LSDA | -43 | -63 | -63 | -69 | -45 | -45 | -46 | -41 | -45 | -38 | -47 | -42 | -41 | -38 | -39 | -56 | ||||
| SVWN | -63 | -45 | -45 | -46 | -41 | -45 | -38 | -61 | -42 | -41 | -38 | -39 | |||||||||
| BLYP | -17 | -42 | -42 | -50 | -29 | -29 | -29 | -26 | -29 | -23 | -31 | -27 | -26 | -44 | |||||||
| B1B95 | -32 | -57 | -57 | -64 | -38 | -29 | -40 | -34 | -38 | -33 | -40 | -35 | -35 | -33 | -34 | -56 | |||||
| B3LYP | -26 | -49 | -49 | -57 | -33 | -33 | -33 | -29 | -33 | -27 | -34 | -30 | -29 | -29 | -27 | -28 | -28 | -49 | -51 | -49 | |
| B3LYPultrafine | -49 | -33 | -33 | -33 | -29 | -34 | -30 | -29 | -27 | -28 | |||||||||||
| B3PW91 | -46 | -70 | -70 | -77 | -54 | -54 | -54 | -50 | -53 | -48 | -55 | -50 | -50 | -70 | |||||||
| mPW1PW91 | -51 | -75 | -75 | -82 | -58 | -59 | -59 | -54 | -57 | -53 | -59 | -54 | -54 | -51 | -52 | -73 | |||||
| M06-2X | -30 | -59 | 524 | -62 | -36 | -38 | -38 | -34 | -39 | -33 | -39 | -34 | -34 | -33 | -33 | ||||||
| PBEPBE | -41 | -65 | -65 | -74 | -53 | -53 | -53 | -49 | -52 | -47 | -54 | -50 | -49 | -46 | -48 | -67 | |||||
| PBEPBEultrafine | -65 | -53 | -53 | -53 | -49 | -54 | -50 | -49 | -46 | -48 | |||||||||||
| PBE1PBE | -52 | -75 | -75 | -82 | -58 | -58 | -59 | -54 | -57 | -53 | -59 | -54 | -54 | -51 | -53 | ||||||
| HSEh1PBE | -52 | -75 | -75 | -82 | -59 | -59 | -59 | -54 | -57 | -53 | -59 | -55 | -54 | -51 | -53 | ||||||
| TPSSh | -74 | -74 | -81 | -59 | -60 | -60 | -56 | -55 | -60 | -56 | -56 | -54 | -55 | ||||||||
| wB97X-D | -56 | -35 | -35 | -32 | -35 | -35 | -30 | -29 | |||||||||||||
| B97D3 | -54 | -39 | -37 | -36 | -33 | ||||||||||||||||
| 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 | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | ||
| Moller Plesset perturbation | MP2 | -68 | -83 | -83 | -87 | -54 | -50 | -47 | -49 | -46 | -41 | -46 | -43 | -36 | -33 | -37 | -34 | -31 | -64 | -74 | -64 |
| MP2=FULL | -67 | -83 | -83 | -87 | -55 | -50 | -48 | -49 | -46 | -41 | -47 | -43 | -39 | -34 | -37 | -36 | -33 | -74 | -64 | ||
| MP3 | -45 | -52 | -36 | -32 | -27 | ||||||||||||||||
| MP3=FULL | -45 | -38 | -37 | -32 | -30 | ||||||||||||||||
| MP4 | -70 | -40 | -30 | -31 | -27 | -23 | -22 | -21 | |||||||||||||
| MP4=FULL | -70 | -41 | -31 | -27 | -26 | -22 | -24 | ||||||||||||||
| B2PLYP | -35 | -57 | -57 | -63 | -36 | -36 | -34 | -32 | -33 | -29 | -35 | -31 | -29 | -27 | -27 | ||||||
| B2PLYP=FULL | -35 | -57 | -57 | -63 | -36 | -36 | -35 | -32 | -34 | -29 | -35 | -31 | -29 | -27 | -27 | ||||||
| B2PLYP=FULLultrafine | -50 | ||||||||||||||||||||
| Configuration interaction | CID | -72 | -72 | -76 | -43 | -38 | |||||||||||||||
| CISD | -73 | -73 | -77 | -44 | -39 | ||||||||||||||||
| 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 | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | ||
| Quadratic configuration interaction | QCISD | -68 | -68 | -72 | -38 | -32 | -31 | -33 | -29 | -24 | -30 | -25 | -22 | -21 | -20 | -47 | |||||
| QCISD(T) | -35 | -27 | -22 | -19 | -18 | -17 | -43 | ||||||||||||||
| QCISD(T)=FULL | -378 | -410 | -400 | -500 | -555 | -411 | -511 | -558 | |||||||||||||
| QCISD(TQ) | -34 | -28 | -21 | -18 | -16 | -17 | -16 | -17 | |||||||||||||
| QCISD(TQ)=FULL | -35 | -28 | -22 | -21 | -18 | -17 | -19 | -18 | |||||||||||||
| Coupled Cluster | CCD | -67 | -67 | -71 | -37 | -31 | -30 | -32 | -27 | -22 | -29 | -24 | -20 | -19 | -18 | -46 | -53 | -46 | |||
| CCSD | -38 | -30 | -25 | -22 | -20 | -21 | -20 | -19 | |||||||||||||
| CCSD=FULL | -39 | -31 | -25 | -25 | -22 | -21 | -23 | -22 | |||||||||||||
| CCSD(T) | -35 | -27 | -22 | -19 | -16 | -18 | -17 | -16 | -43 | -50 | -43 | ||||||||||
| CCSD(T)=FULL | -1523 | -28 | -22 | -22 | -18 | -18 | -19 | -18 | -50 | -44 | |||||||||||
| 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 | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | ||
|---|---|---|---|---|---|---|---|
| hartree fock | HF | -111 | -82 | -115 | -86 | -120 | -120 |
| density functional | B3LYP | -52 | -30 | -53 | -31 | -61 | -61 |
| Moller Plesset perturbation | MP2 | -75 | -45 | -77 | -45 | -85 | -84 |
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