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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Calculated > Energy > Excited State > Singlet triplet gap |
semi-empirical | PM3 | |
---|---|---|
PM6 | ||
composite | G4 | -244 |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -448 | -425 | -425 | -441 | -441 | -441 | -439 | -438 | -442 | -436 | -444 | -438 | -437 | -446 | -438 | -437 | -0 | ||
density functional | LSDA | -250 | -234 | -234 | -242 | -249 | -248 | -247 | -245 | -244 | -248 | -250 | -243 | -242 | -250 | -243 | -242 | |||
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 | -0 | |||||||||||||||||||
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 | -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) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
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) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | -275 | -275 | -283 | -280 | -281 | -281 | -280 | -280 | -278 | -283 | -276 | ||||||||
QCISD(T) | -253 | -253 | -248 | -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) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -465 | -465 | -456 | -455 | -441 | -441 | -0 | ||
density functional | B3LYP | -307 | -122 | -309 | -317 | -287 | -287 | 0 | ||
PBEPBE | -0 | |||||||||
Moller Plesset perturbation | MP2 | -263 | -264 | -264 | -271 | -250 | -250 | 0 |
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