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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 | |
| composite | G1 | -36 |
|---|---|---|
| G2MP2 | -37 | |
| G2 | -38 | |
| G3B3 | -47 |
| 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 | -110 | ||||||||||||||||
| ROHF | -94 | -109 | -95 | -110 | -110 | -108 | -106 | -106 | -107 | -107 | -107 | -107 | -108 | -107 | -107 | |||
| density functional | SVWN | -65 | -69 | -69 | -68 | -66 | -66 | -68 | -67 | -65 | -67 | -65 | ||||||
| BLYP | -97 | |||||||||||||||||
| B1B95 | 30 | -55 | -55 | -65 | -59 | -59 | -55 | -51 | -51 | -64 | -51 | -52 | -51 | -49 | -51 | |||
| B3LYP | 122 | -62 | -68 | -63 | -69 | -69 | -67 | -65 | -65 | -68 | -66 | -67 | -65 | -64 | -66 | -64 | -64 | |
| B3LYPultrafine | -69 | |||||||||||||||||
| M06-2X | -94 | -73 | -57 | -82 | -57 | -57 | -54 | -51 | -51 | -63 | -51 | -52 | -50 | -49 | -49 | |||
| PBEPBE | -81 | -69 | -77 | -74 | -77 | -77 | -76 | -74 | -74 | -77 | -74 | -75 | -73 | -75 | -73 | |||
| HSEh1PBE | 118 | -72 | -60 | -71 | -64 | -64 | -60 | -56 | -56 | -70 | -56 | -57 | -57 | -54 | -57 | |||
| TPSSh | -69 | -65 | -75 | -61 | ||||||||||||||
| wB97X-D | -102 | -100 | -102 | -102 | -101 | -102 | -98 | -99 | ||||||||||
| B97D3 | -62 | -65 | -99 | -99 | -58 | |||||||||||||
| 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 | -73 | -70 | |||||||||||||||
| MP2=FULL | -67 | |||||||||||||||||
| MP3 | -68 | -68 | ||||||||||||||||
| MP3=FULL | -68 | -67 | ||||||||||||||||
| 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 | -51 | -60 | -52 | -60 | -60 | -59 | -57 | -57 | -59 | -60 | -59 | -59 | -59 | -57 | |||
| Coupled Cluster | CCD | -52 | -61 | -53 | -61 | -61 | -60 | -59 | -59 | -60 | -61 | -60 | -60 | -61 | -58 | |||
| CCSD(T)=FULL | -57 | -54 | -55 | -54 | -52 | -55 | -53 | -52 | ||||||||||
| 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 | ||
|---|---|---|---|---|---|---|---|
| density functional | B3LYP | -62 | -62 | -103 | -108 |
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