| |
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 | G4 | 94 |
| 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 | 205 | 273 | 273 | 260 | 0 | 262 | 269 | 272 | 272 | 252 | 0 | 268 | 258 | 261 | 267 | 265 | 265 |
| ROHF | 203 | 271 | 271 | 258 | 253 | 253 | 260 | 263 | 263 | 241 | 260 | 247 | 249 | 257 | 253 | 253 | ||
| density functional | LSDA | -71 | -80 | -80 | -77 | -75 | -75 | -56 | -66 | -66 | -73 | -69 | -67 | -63 | -56 | -58 | -59 | |
| SVWN | 0 | |||||||||||||||||
| BLYP | -43 | -52 | -52 | -46 | 43 | -43 | -21 | -36 | -36 | -40 | -39 | -35 | ||||||
| B1B95 | -36 | 10 | 10 | 14 | 14 | 35 | 23 | 23 | 14 | 20 | 21 | 26 | 35 | |||||
| B3LYP | -37 | 4 | 4 | 8 | 10 | 10 | 29 | 18 | 18 | 10 | 0 | 15 | 15 | 20 | 29 | 26 | 26 | |
| B3LYPultrafine | 10 | 26 | ||||||||||||||||
| B3PW91 | -24 | 21 | 21 | 23 | 25 | 25 | 42 | 34 | 34 | 25 | 31 | 32 | ||||||
| mPW1PW91 | -9 | 37 | 37 | 38 | 40 | 40 | 56 | 49 | 49 | 40 | 46 | 46 | ||||||
| M06-2X | -37 | |||||||||||||||||
| PBEPBE | -36 | -42 | -42 | -36 | -33 | -33 | -13 | -25 | -25 | -30 | -29 | -24 | -18 | -13 | ||||
| PBE1PBE | 0 | |||||||||||||||||
| TPSSh | 16 | 30 | 16 | 22 | ||||||||||||||
| wB97X-D | -31 | -29 | -47 | -42 | -73 | -47 | -35 | -44 | ||||||||||
| B97D3 | 51 | 46 | 26 | 38 | -614 | |||||||||||||
| 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 | -77 | -77 | -43 | -46 | -46 | -18 | -31 | -31 | -52 | 0 | -36 | -42 | -45 | -31 | -41 | ||
| MP2=FULL | -77 | -77 | -44 | -47 | -47 | -21 | -33 | -33 | -53 | -36 | -44 | -48 | 44 | |||||
| ROMP2 | 311 | 311 | 283 | 272 | 272 | 273 | 282 | 282 | 254 | 282 | 259 | 260 | 270 | 266 | 265 | |||
| MP3 | 114 | 114 | ||||||||||||||||
| MP3=FULL | 112 | 113 | ||||||||||||||||
| B2PLYP | -17 | |||||||||||||||||
| Configuration interaction | CID | 94 | 94 | 97 | 98 | 113 | ||||||||||||
| CISD | 70 | 70 | 74 | 83 | 98 | |||||||||||||
| Coupled Cluster | CCD | 68 | 68 | 73 | 71 | 71 | 83 | 86 | 86 | 55 | 82 | 66 | 73 | 67 | ||||
| CCSD | 56 | |||||||||||||||||
| CCSD(T) | 4 | 5 | 8 | 10 | ||||||||||||||
| CCSD(T)=FULL | 3522 | 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | ||
|---|---|---|---|---|---|---|---|
| hartree fock | HF | 277 | 278 | 261 | 265 | 270 | 271 |
| density functional | B3LYP | 38 | 40 | 35 | 36 | 18 | 19 |
| Moller Plesset perturbation | MP2 | -24 | -32 | -16 | -25 | -31 | -28 |
| Browse | |
|---|---|
| Previous | Next |