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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 | 456 |
|---|---|---|
| PM6 | 410 | |
| composite | G2 | 423 |
| G3 | 428 | |
| G3B3 | 407 | |
| G4 | 413 | |
| CBS-Q | 420 |
| 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 | 492 | 357 | 432 | 337 | 423 | 423 | 428 | 416 | 416 | 456 | 422 | 423 | 432 | 431 | 421 | 430 | 431 | 431 | |
| ROHF | 368 | 433 | 353 | 423 | 423 | 428 | 416 | 416 | 422 | 423 | 431 | 430 | 420 | 429 | 430 | |||||
| density functional | LSDA | 473 | 445 | 379 | 425 | 425 | 430 | 420 | 420 | 461 | 425 | 433 | 435 | 429 | 433 | |||||
| BLYP | 446 | 361 | 405 | 345 | 390 | 390 | 392 | 380 | 380 | 418 | 386 | 392 | 393 | 388 | 391 | |||||
| B1B95 | 472 | 438 | 366 | 421 | 421 | 426 | 416 | 416 | 455 | 420 | 426 | 430 | 423 | 427 | ||||||
| B3LYP | 461 | 371 | 422 | 356 | 406 | 406 | 409 | 397 | 397 | 436 | 403 | 409 | 411 | 409 | 405 | 409 | 409 | |||
| B3LYPultrafine | 374 | 407 | 407 | 411 | 399 | 405 | 411 | 414 | 407 | 411 | ||||||||||
| B3PW91 | 468 | 376 | 430 | 362 | 415 | 415 | 420 | 409 | 409 | 448 | 414 | 419 | 423 | 416 | 421 | |||||
| mPW1PW91 | 473 | 379 | 435 | 365 | 419 | 419 | 424 | 414 | 414 | 453 | 419 | 424 | 428 | 420 | 426 | |||||
| M06-2X | 482 | 384 | 426 | 356 | 423 | 423 | 429 | 416 | 416 | 457 | 436R | 422 | 426 | 430 | 422 | 428 | ||||
| PBEPBE | 459 | 372 | 421 | 356 | 405 | 405 | 408 | 398 | 398 | 437 | 404 | 408 | 411 | 406 | 409 | |||||
| PBEPBEultrafine | 375 | 407 | 407 | 411 | 400 | 405 | 411 | 415 | 408 | 413 | ||||||||||
| PBE1PBE | 474 | 436 | 365 | 421 | 421 | 425 | 415 | 415 | 454 | 421 | 425 | 430 | 422 | 428 | ||||||
| HSEh1PBE | 472 | 378 | 435 | 364 | 418 | 418 | 423 | 413 | 413 | 453 | 419 | 423 | 428 | 420 | 425 | |||||
| TPSSh | 467 | 376 | 425 | 360 | 412 | 412 | 416 | 407 | 407 | 443 | 411 | 415 | 419 | 417 | 413 | 417 | 417 | |||
| wB97X-D | 472 | 385 | 451 | 374 | 428 | 428 | 435 | 421 | 421 | 468 | 429 | 433 | 439 | 440 | 429 | 437 | 440 | |||
| B97D3 | 442 | 360 | 403 | 344 | 393 | 393 | 396 | 385 | 385 | 423 | 399 | 390 | 396 | 398 | 396 | 392 | 396 | 396 | 399R | |
| 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 | 370 | 438 | 362 | 423 | 423 | 427 | 413 | 413 | 457 | 424 | 426 | 437 | 438 | 413 | 431 | 438 | |||
| MP2=FULL | 371 | 438 | 362 | 425 | 425 | 429 | 415 | 415 | 466 | 426 | 427 | 441 | 436 | 414 | 437 | 439 | ||||
| ROMP2 | 484 | 443 | 341 | 427 | 427 | 431 | 418 | 418 | 461 | 429 | 430 | 441 | 417 | |||||||
| MP3 | 417 | 422 | 417 | 419 | 431 | |||||||||||||||
| MP3=FULL | 364 | 432 | 354 | 419 | 419 | 423 | 409 | 409 | 460 | 418 | 419 | 434 | 408 | 431 | ||||||
| MP4 | 364 | 412 | 403 | 412 | 414 | 428 | 402 | 422 | ||||||||||||
| MP4=FULL | 365 | 414 | 404 | 415 | 432 | 403 | 427 | |||||||||||||
| B2PLYP | 367 | 430 | 350 | 414 | 414 | 417 | 405 | 405 | 446 | 412 | 417 | 422 | 409 | 419 | ||||||
| B2PLYP=FULL | 367 | 430 | 351 | 414 | 414 | 418 | 405 | 405 | 449 | 413 | 417 | 423 | 410 | 420 | ||||||
| B2PLYP=FULLultrafine | 368 | 431 | 348 | 416R | 416 | 420 | 407 | 407 | 451 | 414 | 419R | 425R | 411 | 422 | ||||||
| Configuration interaction | CID | 361 | 433 | 348 | 419 | 411 | ||||||||||||||
| CISD | 351 | 432 | 331 | 418 | 410 | |||||||||||||||
| 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 | 343 | 427 | 319 | 413 | 413 | 417 | 405 | 405 | 452 | 414 | 415 | 431 | 405 | 426 | |||||
| QCISD(T) | 409 | 400 | 409 | 411 | 426 | 401 | 421 | |||||||||||||
| QCISD(T)=FULL | 411 | 415 | 412 | 430 | 428 | 402 | 426 | 431 | ||||||||||||
| QCISD(TQ) | 409 | 413 | 411 | 426 | 429 | 401 | 421 | |||||||||||||
| QCISD(TQ)=FULL | 411 | 415 | 411 | 430 | dnf | 402 | dnf | |||||||||||||
| Coupled Cluster | CCD | 360 | 430 | 349 | 416 | 416 | 420 | 407 | 407 | 454 | 416 | 417 | 432 | 407 | 427 | |||||
| CCSD | 415 | 453 | 415 | 416 | 432 | 435 | 407 | 428 | 435 | |||||||||||
| CCSD=FULL | 417 | 461 | 417 | 417 | 435 | 434 | 408 | 433 | 437 | |||||||||||
| CCSD(T) | 410 | 410 | 414 | 401 | 401 | 450 | dnf | 412 | 427 | 430 | 402 | 422 | 430 | |||||||
| CCSD(T)=FULL | 412 | 412 | 413 | 431 | 429 | 403 | 428 | 432 | ||||||||||||
| 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 | 356 | 361 | 354 | 363 | 432 | ||||
| density functional | B3LYP | 366 | 367 | 363 | 371 | 412 | ||||
| PBEPBE | 412 | |||||||||
| wB97X-D | 381 | 381 | 380 | 386 | ||||||
| Moller Plesset perturbation | MP2 | 383 | 381 | 381 | 387 | 441 |
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