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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| composite | G2 | 340 |
|---|---|---|
| G3 | 340 | |
| G3B3 | 342 | |
| G4 | 344 | |
| CBS-Q | 340 |
| 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 | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 409 | 340 | 340 | 339 | 340 | 340 | 337 | 337 | 337 | 342 | 336 | 340 | 337 | 338 | 338 | 337 | 337 | 337 | 338 | 337 | 338 | 338 | 337 |
| density functional | LSDA | 381 | 348 | 348 | 338 | 335 | 335 | 334 | 342 | 342 | 343 | 341 | 330 | 341 | 332 | 342 | 341 | 339 | 343 | |||||
| BLYP | 364 | 342 | 342 | 332 | 333 | 333 | 332 | 333 | 333 | 333 | 330 | 335 | 332 | 335 | 332 | 333 | ||||||||
| B1B95 | 386 | 323 | 323 | 331 | 331 | 331 | 330 | 337 | 337 | 335 | 337 | 329 | 336 | 329 | 337 | 336 | 330 | 338 | ||||||
| B3LYP | 380 | 351 | 351 | 342 | 342 | 342 | 341 | 343 | 343 | 344 | 343 | 342 | 344 | 343 | 346 | 343 | 343 | 342 | 343 | 342 | 344 | 344 | ||
| B3LYPultrafine | 342 | 343 | 342 | 342 | 343 | 341 | 343 | |||||||||||||||||
| B3PW91 | 385 | 341 | 341 | 336 | 336 | 336 | 335 | 337 | 337 | 339 | 337 | 336 | 337 | 336 | 335 | 338 | ||||||||
| mPW1PW91 | 388 | 342 | 342 | 337 | 338 | 338 | 337 | 338 | 338 | 340 | 339 | 338 | 338 | 338 | 339 | 338 | 337 | 339 | ||||||
| M06-2X | 405 | 377 | 376 | 353 | 348 | 348 | 348 | 346 | 346 | 353 | 371R | 349 | 343 | 345 | 342 | 347 | 343 | 347 | ||||||
| PBEPBE | 372 | 337 | 337 | 331 | 331 | 331 | 330 | 331 | 331 | 332 | 331 | 330 | 331 | 330 | 331 | 332 | 330 | 330 | 332 | |||||
| PBEPBEultrafine | 331 | 332 | 331 | 332 | 332 | 331 | 332 | |||||||||||||||||
| PBE1PBE | 388 | 343 | 343 | 338 | 338 | 338 | 338 | 339 | 339 | 341 | 340 | 338 | 339 | 338 | 340 | 337 | 340 | |||||||
| HSEh1PBE | 386 | 344 | 344 | 338 | 338 | 338 | 339 | 339 | 341 | 339 | 338 | 339 | 338 | 340 | 338 | 340 | 338 | |||||||
| TPSSh | 332 | 331 | 333 | 332 | ||||||||||||||||||||
| wB97X-D | 340 | 340 | 339 | 335 | 338 | 339 | 335 | 335 | ||||||||||||||||
| B97D3 | 301 | 297 | 294 | 306 | 305 | 302 | 308 | 308 | 302R | |||||||||||||||
| 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 | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 388 | 339 | 339 | 331 | 341 | 341 | 339 | 342 | 342 | 342 | 338 | 337 | 341 | 343 | 336 | 341 | 343 | 341 | 339 | 343 | 342 | ||
| MP2=FULL | 389 | 339 | 339 | 332 | 339 | 339 | 337 | 342 | 342 | 348 | 339 | 333 | 341 | 364 | 332 | 339 | 355 | 341 | 341 | 347 | 346 | |||
| MP3 | 344 | 343 | 346 | |||||||||||||||||||||
| MP3=FULL | 342 | 340 | ||||||||||||||||||||||
| MP4 | 343 | 344 | 348 | 348 | 339 | 341 | 345 | 340 | 345 | 344 | 345 | 346 | 345 | |||||||||||
| MP4=FULL | 343 | 342 | 348 | 337 | 345 | 334 | 343 | 347 | 350 | 350 | ||||||||||||||
| B2PLYP=FULLultrafine | 341R | 340R | 343R | 343 | ||||||||||||||||||||
| Configuration interaction | CID | 345 | 345 | 331 | 346 | 350 | 346 | 347 | ||||||||||||||||
| CISD | 340 | 340 | 326 | 342 | 348 | 345 | 346 | |||||||||||||||||
| 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 | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 340 | 340 | 326 | 342 | 342 | 340 | 348 | 348 | 345 | 332 | 340 | 345 | 339 | 345 | 345 | 345 | 346 | ||||||
| QCISD(T) | 342 | 348 | 332 | 340 | 343 | 339 | 345 | 345 | 346 | 346 | ||||||||||||||
| QCISD(T)=FULL | 349 | |||||||||||||||||||||||
| Coupled Cluster | CCD | 345 | 345 | 331 | 346 | 346 | 344 | 350 | 350 | 347 | 337 | 342 | 346 | 341 | 346 | 346 | 347 | 347 | ||||||
| CCSD | 342 | 348 | 332 | 340 | 345 | 347 | 339 | 345 | 346 | 345 | 346 | |||||||||||||
| CCSD=FULL | 340 | 333 | 336 | 345 | 372 | 333 | 344 | 361 | 347 | 350 | ||||||||||||||
| CCSD(T) | 340 | 342 | 343 | 340 | 348 | 348 | 342 | 332 | 340 | 345 | 347 | 339 | 345 | 346 | 345 | 345 | 346 | 346 | ||||||
| CCSD(T)=FULL | 340 | 332 | 335 | 345 | 372 | 333 | 343 | 361 | 347 | 349 | 349 | |||||||||||||
| 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 | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 329 | 328 | 333 | 334 | 336 | 335 | 336 | ||
| density functional | B1B95 | 319 | 320 | |||||||
| B3LYP | 321 | 323 | 333 | 334 | 343 | 340 | 341 | |||
| PBEPBE | 329 | |||||||||
| Moller Plesset perturbation | MP2 | 314 | 328 | 327 | 339 | 330 | 330 | 335 |
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