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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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| semi-empirical | PM3 | 267R |
|---|---|---|
| PM6 | 446 | |
| composite | G2 | 457R |
| G3 | 442R | |
| G3B3 | 385 | |
| G4 | 399 | |
| CBS-Q | 455R |
| 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-pVDZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 505R | 401R | 457R | 427R | 457R | 457R | 453R | 441R | 441R | 468R | 443R | 442R | 446R | 442R | 441R | 439R | 441R | 441R | 439R | 441R |
| density functional | BLYP | 487R | 352R | 394R | 368R | 387R | 387R | 385R | 376R | 376R | 403R | 378R | 376R | 377R | 377R | 374R | 376R | 374R | 376R | ||
| B1B95 | 496R | 430R | 430R | 405R | 430R | 430R | 428R | 417R | 417R | 444R | 418R | 416R | 419R | 417R | 415R | 416R | 415R | 416R | |||
| B3LYP | 492R | 370R | 415R | 389R | 411R | 411R | 409R | 399R | 399R | 426R | 402R | 399R | 401R | 400R | 400R | 397R | 400R | 400R | 397R | 400R | |
| B3LYPultrafine | 370R | 411R | 411R | 409R | 399R | 426R | 402R | 399R | 401R | 400R | 397R | 400R | 397R | 400R | |||||||
| B3PW91 | 493R | 375 | 422 | 397 | 421 | 421 | 419 | 409 | 409R | 435R | 411R | 409R | 411 | 409 | 407R | 409R | 407R | 409R | |||
| mPW1PW91 | 495R | 379R | 427R | 402R | 427R | 427R | 425R | 414R | 414R | 440R | 416R | 414R | 416R | 415R | 412R | 414R | 412R | 414R | |||
| M06-2X | 474R | 385R | 432R | 408R | 437R | 437R | 434R | 421R | 421R | 449R | 423R | 419R | 424R | 420R | 419R | 419R | 419R | 419R | |||
| PBEPBE | 492R | 360R | 404R | 380R | 402R | 402R | 400R | 390R | 390R | 417R | 392R | 389R | 392R | 390R | 388R | 390R | 388R | 390R | |||
| PBEPBEultrafine | 360R | 402R | 402R | 400R | 390R | 417R | 392R | 389R | 392R | 390R | 388R | 390R | 388R | 390R | |||||||
| PBE1PBE | 497R | 427R | 427R | 402R | 428R | 428R | 425R | 415R | 415R | 441R | 417R | 414R | 417R | 415R | 413R | 415R | 413R | 415R | |||
| HSEh1PBE | 495R | 377R | 426R | 399R | 425R | 425R | 422R | 412R | 412R | 438R | 414R | 412R | 414R | 412R | 410R | 411R | 410R | 411R | |||
| TPSSh | 496R | 370R | 418R | 394R | 418R | 418R | 417R | 406R | 406R | 432R | 408R | 405R | 407R | 406R | 405R | 404R | 406R | 405R | 404R | 405R | |
| wB97X-D | 507R | 390R | 444R | 416R | 442R | 442R | 440R | 427R | 427R | 455R | 429R | 428R | 430R | 427R | 427R | 425R | 426R | 427R | 425R | 427R | |
| B97D3 | 470R | 354R | 395R | 374R | 393R | 393R | 392R | 382R | 382R | 409R | 384R | 381R | 383R | 383R | 383R | 380R | 382R | 383R | 380R | 382R | |
| 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-pVDZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 457R | 352R | 419R | 375R | 412R | 412R | 410R | 401R | 401R | 434R | 407R | 409R | 410R | 417R | 416R | 402R | 414R | 418R | 401R | 415R |
| MP2=FULL | 458R | 352R | 420R | 375R | 417R | 417R | 415R | 405R | 405R | 448R | 415R | 409R | 412R | 423R | 415R | 403R | 423R | 420R | 403R | 424R | |
| B2PLYP | 465R | 353R | 410R | 375R | 405R | 405R | 403R | 393R | 393R | 423R | 397R | 395R | 397R | 399R | 392R | 398R | 391R | 398R | |||
| B2PLYP=FULL | 466R | 353R | 410R | 375R | 406R | 406R | 405R | 394R | 394R | 428R | 399R | 395R | 397R | 401R | 392R | 400R | 392R | 401R | |||
| B2PLYP=FULLultrafine | 466R | 353R | 410R | 375R | 406R | 406R | 405R | 394R | 394R | 428R | 399R | 395R | 397R | 401R | 392R | 400R | 392R | 401R | |||
| Configuration interaction | CID | 380 | 443 | 403 | 437 | 425 | 432 | 434 | 440 | 425 | 439 | ||||||||||
| CISD | 368 | 437 | 391 | 430 | 419 | 427 | 428 | 437 | 420 | 436 | |||||||||||
| 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-pVDZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 328 | 410 | 354 | 404 | 404 | 402 | 392 | 392 | 432 | 404 | 398 | 399 | 411 | 393 | 410 | 392 | 411 | |||
| QCISD(T) | 393 | 381 | 391 | 387 | 389 | 399 | 383 | 398 | 382 | 398 | |||||||||||
| QCISD(T)=FULL | 399 | 397 | 396 | 391 | 405 | 402 | 385 | 407 | 404 | 384 | 409 | ||||||||||
| Coupled Cluster | CCD | 373 | 437 | 396 | 430 | 430 | 427 | 418 | 418 | 450 | 424 | 424 | 428 | 432 | 418 | 430 | 418 | 431 | |||
| CCSD | 421 | 421 | 419 | 409 | 409 | 443 | 417 | 415 | 418 | 425 | 425 | 410 | 423 | 427 | 409 | 424 | |||||
| CCSD=FULL | 425 | 455 | 424 | 416 | 420 | 430 | 424 | 411 | 430 | 429 | 411 | 432 | |||||||||
| CCSD(T) | 402 | 402 | 400 | 390 | 390 | 427 | 399 | 396 | 398 | 407 | 408 | 391 | 405 | 409 | 391 | 405 | |||||
| CCSD(T)=FULL | 407 | 404 | 397 | 400 | 412 | 408 | 393 | 413 | 412 | 392 | 413 | ||||||||||
| 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-pVDZ | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 399R | 399R | 392R | 395R | 441R | 443R | |||
| ROHF | 441 | |||||||||
| density functional | LSDA | 403R | ||||||||
| BLYP | 374R | 378R | ||||||||
| B1B95 | 414R | 418R | ||||||||
| B3LYP | 366R | 366R | 358R | 362R | 397R | 401R | ||||
| B3LYPultrafine | 397R | 401R | ||||||||
| B3PW91 | 406R | 410R | ||||||||
| mPW1PW91 | 412R | 416R | ||||||||
| M06-2X | 416R | 420R | ||||||||
| PBEPBE | 387R | 392R | ||||||||
| PBEPBEultrafine | 387R | 392R | ||||||||
| PBE1PBE | 413R | 416R | ||||||||
| HSEh1PBE | 410R | 413R | ||||||||
| TPSSh | 403R | 407R | ||||||||
| wB97X-D | 392R | 392R | 387R | 389R | 425R | 430R | ||||
| B97D3 | 380R | 384R | ||||||||
| Moller Plesset perturbation | MP2 | 355R | 355R | 347R | 351R | 417R | 416R | |||
| MP2=FULL | 419R | 417R | ||||||||
| ROMP2 | 417 | |||||||||
| MP3 | 434 | |||||||||
| MP3=FULL | 435 | |||||||||
| MP4 | 386 | |||||||||
| MP4=FULL | 388 | |||||||||
| B2PLYP | 397R | 399R | ||||||||
| B2PLYP=FULL | 397R | 400R | ||||||||
| B2PLYP=FULLultrafine | 397R | 400R | ||||||||
| Configuration interaction | CID | 440 | 441 | |||||||
| CISD | 437 | 439 | ||||||||
| Quadratic configuration interaction | QCISD | 412 | 411 | |||||||
| QCISD(T) | 399 | 399 | ||||||||
| QCISD(T)=FULL | 402 | 400 | ||||||||
| Coupled Cluster | CCD | 432 | 432 | |||||||
| CCSD | 425 | 425 | ||||||||
| CCSD=FULL | 426 | 425 | ||||||||
| CCSD(T) | 407 | 406 | ||||||||
| CCSD(T)=FULL | 409 | 410 |
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