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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 | -208 |
| G2MP2 | -211 | |
| G2 | -211 | |
| G3 | -219 | |
| G3B3 | -219 | |
| G4 | -215 | |
| CBS-Q | -211 |
| 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 | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | -369 | -334 | -334 | -331 | -337 | -337 | -337 | -338 | -338 | -337 | -338 | -336 | -339 | -339 | -337 | -339 | -339 | -339 |
| density functional | LSDA | -302 | -281 | -281 | -276 | -272 | -272 | -270 | -269 | -269 | -268 | -270 | -267 | -269 | -267 | -267 | |||
| SVWN | -281 | -299 | -270 | -270 | |||||||||||||||
| BLYP | -295 | -273 | -273 | -268 | -266 | -266 | -263 | -264 | -264 | -265 | -266 | -263 | -263 | ||||||
| B1B95 | -307 | -282 | -279 | -276 | -277 | -276 | -276 | ||||||||||||
| B3LYP | -300 | -276 | -276 | -272 | -272 | -272 | -269 | -270 | -270 | -270 | -270 | -271 | -269 | -269 | -270 | -269 | -269 | -269 | |
| B3LYPultrafine | -272 | -269 | |||||||||||||||||
| B3PW91 | -318 | -292 | -292 | -288 | -288 | -288 | -286 | -287 | -287 | -287 | -287 | -286 | -286 | ||||||
| mPW1PW91 | -323 | -295 | -295 | -292 | -293 | -293 | -291 | -291 | -291 | -292 | -292 | -291 | -291 | ||||||
| M06-2X | -258 | -258 | |||||||||||||||||
| PBEPBE | -316 | -290 | -290 | -287 | -285 | -285 | -283 | -283 | -283 | -283 | -284 | -282 | -282 | -282 | -282 | ||||
| PBE1PBE | -294 | ||||||||||||||||||
| HSEh1PBE | -295 | -293 | -291 | -291 | |||||||||||||||
| TPSSh | -296 | -295 | -295 | -295 | |||||||||||||||
| wB97X-D | -276 | -272 | -270 | -271 | -272 | -270 | -270 | -270 | |||||||||||
| B97D3 | -301 | -295 | -291 | -293 | -292 | ||||||||||||||
| 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 | ||
| Moller Plesset perturbation | MP2 | -331 | -290 | -290 | -286 | -291 | -291 | -290 | -289 | -289 | -284 | -289 | -290 | -281 | -276 | -289 | -280 | -281 | |
| MP2=FULL | -331 | -289 | -289 | -286 | -291 | -291 | -290 | -289 | -289 | -284 | -290 | -281 | -276 | -280 | -281 | ||||
| MP3 | -280 | -280 | |||||||||||||||||
| MP3=FULL | -280 | -279 | |||||||||||||||||
| MP4 | -270 | -273 | -270 | ||||||||||||||||
| B2PLYP | -276 | -271 | |||||||||||||||||
| Configuration interaction | CID | -256 | -256 | -254 | -260 | -261 | |||||||||||||
| CISD | -257 | -257 | -255 | -260 | -261 | ||||||||||||||
| 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 | ||
| Quadratic configuration interaction | QCISD | -246 | -246 | -245 | -246 | -246 | -246 | -247 | -247 | -240 | -245 | -240 | -240 | ||||||
| QCISD(T) | -231 | -229 | -223 | -229 | -222 | -223 | |||||||||||||
| Coupled Cluster | CCD | -246 | -246 | -244 | -245 | -245 | -245 | -247 | -247 | -239 | -244 | -240 | -244 | -239 | -240 | ||||
| CCSD | -246 | ||||||||||||||||||
| CCSD(T) | -229 | -223 | -220 | -229 | -222 | -223 | |||||||||||||
| CCSD(T)=FULL | -221 | ||||||||||||||||||
| 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 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | ||
|---|---|---|---|---|---|---|---|
| hartree fock | HF | -329 | -337 | -331 | -338 | -331 | -331 |
| density functional | B3LYP | -271 | -272 | -271 | -271 | -271 | -271 |
| Moller Plesset perturbation | MP2 | -284 | -290 | -284 | -289 | -286 | -286 |
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