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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 | 11 |
| G2MP2 | 12 | |
| G2 | 6 | |
| CBS-Q | -8 |
| 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 | aug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | -217 | -187 | -187 | -181 | -167 | -166 | -155 | -112 | -112 | -162 | -152 | |||
| ROHF | -567 | -175 | -175 | -167 | -151 | -150 | -138 | -93 | -93 | -145 | |||||
| density functional | LSDA | 775 | -10 | -10 | -14 | 2 | 3 | 6 | -3 | -3 | 14 | ||||
| SVWN | -10 | 2 | 6 | 3 | |||||||||||
| BLYP | -18 | -18 | -22 | -10 | -9 | -5 | -9 | -8 | -0 | ||||||
| B1B95 | -177 | -44 | -44 | -51 | -35 | -35 | -29 | -24 | -24 | -24 | |||||
| B3LYP | -161 | -39 | -39 | -47 | -33 | -32 | -27 | -24 | -24 | -24 | -30 | ||||
| B3LYPultrafine | -33 | -26 | |||||||||||||
| B3PW91 | -164 | -52 | -52 | -60 | -47 | -46 | -41 | -36 | -35 | -37 | |||||
| mPW1PW91 | 557 | -60 | -60 | -68 | -55 | -54 | -49 | -42 | -42 | -45 | |||||
| M06-2X | -53 | -53 | |||||||||||||
| PBEPBE | -26 | -26 | -32 | -19 | -18 | -15 | -18 | -17 | -8 | ||||||
| PBE1PBE | -51 | ||||||||||||||
| HSEh1PBE | -56 | -50 | -45 | -45 | |||||||||||
| TPSSh | -42 | -38 | -39 | ||||||||||||
| wB97X-D | -59 | -46 | -38 | -32 | -39 | -38 | -37 | -35 | |||||||
| B97D3 | -11 | -6 | -8 | -10 | -7 | ||||||||||
| 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 | aug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | -449 | -71 | -71 | -78 | -50 | -48 | -36 | -51 | -48 | -31 | -52 | |||
| MP2=FULL | -67 | -70 | -70 | -77 | -48 | -47 | -34 | -49 | -45 | -27 | |||||
| ROMP2 | -181 | -181 | -178 | -165 | -164 | -154 | -117 | -118 | -160 | ||||||
| MP3 | -58 | -57 | |||||||||||||
| MP3=FULL | -58 | -46 | |||||||||||||
| MP4 | -44 | -28 | -27 | ||||||||||||
| B2PLYP | -36 | -27 | |||||||||||||
| Configuration interaction | CID | -104 | -104 | -108 | -93 | -78 | |||||||||
| CISD | -100 | -100 | -104 | -90 | -76 | ||||||||||
| 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 | aug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | -50 | -50 | -54 | -45 | -44 | -39 | -38 | -35 | -38 | |||||
| QCISD(T) | -26 | ||||||||||||||
| Coupled Cluster | CCD | -63 | -63 | -69 | -56 | -55 | -47 | -49 | -46 | -47 | |||||
| CCSD | -48 | ||||||||||||||
| CCSD(T) | -27 | ||||||||||||||
| 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 | aug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | ||
|---|---|---|---|---|---|---|---|
| hartree fock | HF | -164 | -166 | -164 | -164 | ||
| ROHF | -149 | -150 | -148 | -148 | |||
| density functional | B3LYP | -43 | -41 | -42 | -39 | ||
| Moller Plesset perturbation | MP2 | -65 | -62 | -76 | -58 | ||
| ROMP2 | -161 | -162 | -159 | -161 |
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