| |
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 | -235 |
| G2MP2 | -236 | |
| G2 | -237 | |
| G3 | -246 | |
| G4 | -244 | |
| CBS-Q | -243 |
| 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 | -448 | -425 | -425 | -441 | -441 | -441 | -441 | -439 | -438 | -442 | -436 | -444 | -438 | -437 | -446 | -438 | -437 |
| density functional | LSDA | -250 | -234 | -234 | -242 | -249 | -248 | -247 | -245 | -244 | -248 | -250 | -243 | -242 | -250 | -243 | -242 | |
| SVWN | -177 | |||||||||||||||||
| BLYP | -279 | -260 | -260 | -268 | -2 | -275 | -274 | -272 | -270 | -276 | -276 | -270 | ||||||
| B1B95 | -286 | -274 | -274 | -283 | -289 | -289 | -289 | -288 | -287 | -289 | -291 | -285 | -285 | -286 | -286 | |||
| B3LYP | -295 | -277 | -277 | -286 | -295 | -295 | -294 | -291 | -290 | -296 | -290 | -296 | -290 | -289 | -296 | -290 | -289 | |
| B3LYPultrafine | -295 | -290 | ||||||||||||||||
| B3PW91 | -305 | -289 | -289 | -298 | -307 | -306 | -306 | -304 | -303 | -308 | -308 | -303 | ||||||
| mPW1PW91 | -312 | -295 | -295 | -305 | -314 | -314 | -313 | -312 | -311 | -315 | -316 | -310 | ||||||
| M06-2X | 293 | |||||||||||||||||
| PBEPBE | -284 | -266 | -266 | -274 | -283 | -282 | -281 | -280 | -278 | -283 | -283 | -278 | -277 | -277 | ||||
| PBE1PBE | -311 | |||||||||||||||||
| TPSSh | 0 | 0 | 0 | 0 | ||||||||||||||
| wB97X-D | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | ||||||||||
| B97D3 | -0 | -0 | -0 | -0 | -0 | |||||||||||||
| 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 | -240 | -251 | -251 | -254 | 0 | -259 | -259 | 0 | -255 | -252 | -256 | -260 | -247 | -260 | -246 | ||
| MP2=FULL | -240 | -251 | -251 | -254 | -258 | -258 | -258 | -254 | -254 | -251 | -260 | -246 | -245 | |||||
| MP3 | 0 | |||||||||||||||||
| MP3=FULL | 0 | 0 | ||||||||||||||||
| MP4 | -245 | -249 | -246 | |||||||||||||||
| B2PLYP | -0 | |||||||||||||||||
| Configuration interaction | CID | -280 | -280 | -286 | -297 | -297 | ||||||||||||
| CISD | -296 | -296 | -306 | -306 | -306 | |||||||||||||
| 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 | -275 | -275 | -283 | -280 | -281 | -281 | -280 | -280 | -278 | -283 | -276 | ||||||
| QCISD(T) | -253 | -253 | -248 | -254 | -248 | |||||||||||||
| Coupled Cluster | CCD | -251 | -254 | -265 | -265 | -265 | -265 | -265 | -264 | -266 | -261 | -267 | -261 | |||||
| CCSD(T) | -250 | -250 | -247 | -251 | -247 | |||||||||||||
| CCSD(T)=FULL | -250 | |||||||||||||||||
| 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 | -465 | -465 | -456 | -455 | -441 | -441 |
| density functional | B3LYP | -307 | -122 | -309 | -317 | -287 | -287 |
| Moller Plesset perturbation | MP2 | -263 | -264 | -264 | -271 | -250 | -250 |
| Browse | |
|---|---|
| Previous | Next |