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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 |
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3-21G | 3-21G* | 6-31G* | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 221 | 224 | |||||||||||
density functional | BLYP | 316 | ||||||||||||
B3LYP | 318 | 318 | ||||||||||||
M06-2X | 314 | 334 | ||||||||||||
PBE1PBE | 310 | |||||||||||||
HSEh1PBE | 293 | 309 | 310 | 312 | ||||||||||
TPSSh | 302 | 302 | 305 | 305 | ||||||||||
wB97X-D | 305 | 323 | 324 | 326 | 326 | 324 | 327 | 327 | ||||||
B97D3 | 301 | 314 | 314 | 316 | 317 | 316 | 316 | 315 | ||||||
3-21G | 3-21G* | 6-31G* | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 368 | 370 | 369 | ||||||||||
MP3 | 326 | |||||||||||||
MP3=FULL | 328 | 327 | ||||||||||||
B2PLYP | 330 | 336 | ||||||||||||
3-21G | 3-21G* | 6-31G* | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 224 | ||||||||
density functional | B3LYP | 319 | ||||||||
PBEPBE | 319 | |||||||||
Moller Plesset perturbation | MP2 | 379 |
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