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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 | PM6 | 393 |
|---|---|---|
| composite | G2 | 389 |
| CBS-Q | 392 |
| 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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 517 | 350 | 372 | 373 | 389 | 389 | 386 | 396 | 396 | 399 | 384 | 395 | 399 | 390 | 396 | 396 | |
| ROHF | 350 | 372 | 373 | 389 | 389 | 386 | 395 | 395 | 384 | 395 | 399 | 390 | 396 | |||||
| density functional | LSDA | 543 | 432 | 411 | 427 | 427 | 411 | 403 | 403 | 436 | 387 | 395 | 415 | 414 | 415 | |||
| BLYP | 493 | 349 | 368 | 382 | 387 | 387 | 401 | 395 | 395 | 392 | 383 | 407 | 403 | 401 | 401 | |||
| B1B95 | 519 | 406 | 406 | 414 | 414 | dnf | 410 | 410 | 420 | 411 | 414 | 416 | 391 | dnf | ||||
| B3LYP | 512 | 382 | 365 | 400 | 408 | 408 | 404 | 402 | 402 | 413 | 404 | 409 | 408 | 404 | 405 | |||
| B3LYPultrafine | 387 | 412 | 412 | 408 | 406 | 408 | 413 | 412 | 408 | 410 | ||||||||
| B3PW91 | 519 | 385 | 403 | 403 | 411 | 411 | 409 | 408 | 408 | 417 | 409 | 412 | 414 | 409 | 411 | |||
| mPW1PW91 | 522 | 386 | 405 | 404 | 413 | 413 | 410 | 410 | 410 | 419 | 410 | 412 | 415 | 409 | 412 | |||
| M06-2X | 516 | 377 | 397 | 398 | 411 | 411 | 413 | 412 | 412 | 419 | 413R | 416 | 415 | 421 | 416 | 419 | ||
| PBEPBE | 509 | 374 | 381 | 391 | 397 | 397 | 412 | 409 | 409 | 403 | 411 | 417 | 416 | 413 | 414 | |||
| PBEPBEultrafine | 381 | 402 | 402 | 415 | 413 | 416 | 421 | 421 | 417 | 418 | ||||||||
| PBE1PBE | 524 | 406 | 405 | 414 | 414 | 412 | 412 | 412 | 420 | 411 | 414 | 416 | 411 | 414 | ||||
| HSEh1PBE | 523 | 387 | 406 | 407 | 415 | 415 | 413 | 413 | 413 | 421 | 413 | 417 | 418 | 413 | 416 | |||
| TPSSh | 519 | 384 | 402 | 400 | 407 | 407 | 405 | 404 | 404 | 412 | 405 | 408 | 409 | 404 | 407 | |||
| wB97X-D | 489 | 389 | 402 | 403 | 406 | 406 | 338 | 400 | 400 | 414 | 400 | 403 | 329 | 401 | 405 | |||
| B97D3 | 392 | 391R | ||||||||||||||||
| 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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 524 | 349 | 382 | 379 | 407 | 407 | 404 | 420 | 420 | 411 | 403 | 414 | 411 | 399 | 405 | ||
| MP2=FULL | 524 | 347 | 381 | 380 | 413 | 413 | 414 | 434 | 434 | 416 | 413 | 425 | 428 | 418 | 426 | |||
| ROMP2 | 523 | 382 | 379 | 408 | 408 | 404 | 419 | 419 | 411 | 402 | 415 | 411 | 399 | |||||
| MP3 | 408 | 406 | 405 | 417 | 414 | |||||||||||||
| MP3=FULL | 347 | 380 | 379 | 411 | 411 | 412 | 428 | 428 | 414 | 408 | 425 | 424 | 417 | 422 | ||||
| MP4 | 349 | 410 | 423 | 407 | 419 | 415 | 403 | 408 | ||||||||||
| MP4=FULL | 347 | 413 | 434 | 428 | 429 | 420 | 426 | |||||||||||
| B2PLYP | 518 | 373 | 355 | 397 | 412 | 412 | 409 | 410 | 410 | 416 | 408 | 414 | 413 | 405 | 409 | |||
| B2PLYP=FULL | 518 | 372 | 357 | 397 | 414 | 414 | 412 | 414 | 414 | 418 | 411 | 418 | 418 | 412 | 415 | |||
| B2PLYP=FULLultrafine | 521 | 374 | 359 | 399 | 416R | 416 | 414 | 416 | 416 | 420 | 414 | 421R | 420R | 415 | 417 | |||
| Configuration interaction | CID | dnf | 380 | 374 | 405 | 417 | ||||||||||||
| CISD | 346 | 380 | 375 | 406 | 417 | |||||||||||||
| 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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 332 | 359 | 356 | 389 | 389 | 388 | 404 | 404 | 396 | 374 | dnf | dnf | dnf | dnf | |||
| QCISD(T) | 389 | 404 | 374 | 398 | 399 | 381 | 392 | |||||||||||
| QCISD(T)=FULL | 409 | 412 | 424 | 430 | 417 | 427 | ||||||||||||
| Coupled Cluster | CCD | 333 | 360 | 356 | 388 | 388 | 385 | 404 | 404 | 395 | 372 | 396 | 397 | 380 | 391 | |||
| CCSD | 389 | 396 | 375 | dnf | dnf | dnf | dnf | |||||||||||
| CCSD=FULL | 409 | 413 | 405 | 424 | 424 | 418 | 422 | |||||||||||
| CCSD(T) | 389 | 389 | 407 | 374 | 399 | 398 | 382 | 391 | ||||||||||
| CCSD(T)=FULL | 409 | 404 | 424 | 426 | 417 | 424 | ||||||||||||
| 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 | aug-cc-pVDZ | 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 | 378 | 375 | 377 | 375 | 398 | ||||
| density functional | B3LYP | 398 | 397 | 394 | 399 | 408 | ||||
| PBEPBE | 417 | |||||||||
| wB97X-D | 382 | 381 | 386 | 382 | ||||||
| Moller Plesset perturbation | MP2 | 389 | 383 | 385 | 389 | 410 |
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