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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 | 403 |
|---|---|---|
| composite | G2 | 449 |
| G3 | 441R | |
| G3B3 | 380 | |
| G3MP2 | 441 | |
| G4 | 381 | |
| CBS-Q | 448 |
| 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 | daug-cc-pVDZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 491R | 369R | 460R | 373R | 449R | 449R | 449R | 439R | 439R | 479R | 442R | 433R | 442R | 442R | 442R | 436R | 440R | 441R | 442R | 435R | 440R |
| ROHF | 491 | 369 | 458 | 375 | 448 | 448 | 449 | 440 | 440 | 479 | 444 | 434 | 441 | 443 | 443 | 438 | 442 | 443 | 443 | 437 | 442 | |
| density functional | LSDA | 421 | 338 | 413 | 334 | 398 | 398 | 399 | 389 | 389 | 432 | 390 | 393 | 388 | 393 | |||||||
| BLYP | 400R | 316R | 381R | 309R | 365R | 365R | 365R | 353R | 353R | 395R | 357R | 348R | 354R | 356R | 353R | 355R | 356 | 352R | 355R | |||
| B1B95 | 440R | 425R | 425R | 344R | 413R | 413R | 414R | 404R | 404R | 443R | 407R | 398R | 404R | 405R | 402R | 405R | 405 | 401R | 405R | |||
| B3LYP | 426R | 333R | 406R | 329R | 391R | 391R | 391R | 381R | 381R | 422R | 385R | 376R | 382R | 384R | 384R | 380R | 384R | 384R | 384 | 380R | 384R | |
| B3LYPultrafine | 333R | 391R | 391R | 391R | 381R | 422R | 385R | 376R | 382R | 384R | 380R | 384 | 384 | 380R | 384R | |||||||
| B3PW91 | 434R | 340 | 418 | 337 | 405 | 405 | 405 | 395 | 395R | 435R | 399R | 390R | 395 | 398 | 393R | 398R | 398 | 393R | 397R | |||
| mPW1PW91 | 441R | 344R | 424R | 343R | 411R | 411R | 412R | 402R | 402R | 441R | 406R | 396R | 403R | 405R | 400R | 404R | 405 | 399R | 404R | |||
| M06-2X | 456R | 351R | 429R | 354R | 425R | 425R | 426R | 417R | 417R | 450R | 418R | 408R | 417R | 415R | 414R | 415R | 415 | 413R | 415R | |||
| PBEPBE | 415R | 327R | 399R | 321R | 385R | 385R | 385R | 374R | 374R | 415R | 378R | 368R | 374R | 377R | 372R | 376R | 377 | 372R | 376R | |||
| PBEPBEultrafine | 327R | 385R | 385R | 385R | 374R | 415R | 378R | 368R | 374R | 377R | 372R | 376R | 377 | 372R | 376R | |||||||
| PBE1PBE | 442R | 425R | 425R | 343R | 413R | 413R | 414R | 403R | 403R | 443R | 407R | 398R | 404R | 406R | 401R | 405R | 406 | 401R | 405R | |||
| HSEh1PBE | 441R | 342R | 423R | 340R | 409R | 409R | 410R | 400R | 400R | 440R | 403R | 394R | 400R | 402R | 398R | 401R | 402 | 397R | 401R | |||
| TPSSh | 428R | 336R | 412R | 332R | 400R | 400R | 401R | 390R | 390R | 431R | 394R | 385R | 390R | 393R | 393R | 388R | 392R | 393R | 393 | 388R | 392R | |
| wB97X-D | 459R | 356R | 435R | 356R | 422R | 422R | 422R | 413R | 413R | 450R | 416R | 407R | 414R | 414R | 414R | 411R | 413R | 414R | 414 | 410R | 413R | |
| B97D3 | 411R | 318R | 387R | 314R | 373R | 373R | 373R | 361R | 361R | 404R | 365R | 355R | 363R | 365R | 365R | 360R | 364R | 365R | 365 | 360R | 364R | |
| 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 | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 289R | 398R | 283R | 383R | 383R | 384R | 371R | 371R | 425R | 386R | 371R | 377R | 389R | 398R | 371R | 387R | 397R | 389 | 370R | 387R | |
| MP2=FULL | 289R | 399R | 282R | 387R | 387R | 388R | 374R | 374R | 432R | 392R | 371R | 378R | 392R | 401R | 371R | 394R | 401R | 392 | 370R | 395R | ||
| ROMP2 | 406 | 393 | 393 | 274 | 377 | 377 | 375 | 362 | 362 | 416 | 374 | 362 | 371 | 378 | 359 | 378 | 357 | 375 | ||||
| MP3 | 396 | 400 | ||||||||||||||||||||
| MP3=FULL | 400 | 401 | 403 | |||||||||||||||||||
| MP4 | 306 | 381 | 368 | 419 | 380 | 380 | ||||||||||||||||
| MP4=FULL | 384 | |||||||||||||||||||||
| B2PLYP | 313R | 401R | 308R | 386R | 386R | 386R | 374R | 374R | 421R | 381R | 370R | 377R | 382R | 373R | 380R | 382 | 372R | 380R | ||||
| B2PLYP=FULL | 313R | 401R | 308R | 388R | 388R | 387R | 375R | 375R | 423R | 383R | 370R | 378R | 383R | 373R | 382R | 383 | 372R | 383R | ||||
| B2PLYP=FULLultrafine | 313R | 401R | 308R | 388R | 388R | 387R | 375R | 375R | 423R | 383R | 370R | 378R | 383R | 373R | 382R | 383 | 372R | 383R | ||||
| Configuration interaction | CID | 328 | 429 | 325 | 414 | 405 | 417 | 411 | 423 | 423 | 404 | 422 | ||||||||||
| CISD | 326 | 427 | 322 | 413 | 403 | 415 | 409 | 422 | 422 | 402 | 421 | |||||||||||
| 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 | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 420 | 315 | 414 | 310 | 400 | 400 | 399 | 389 | 389 | 437 | 399 | 387 | 394 | 402 | 387 | 401 | 402 | 386 | 401 | ||
| QCISD(T) | 387 | 375 | 386 | 372 | 380 | 387 | 373 | 386 | 387 | 371 | 385 | |||||||||||
| QCISD(T)=FULL | 391 | 390 | 390 | 381 | 391 | 400 | 373 | 392 | 400 | 391 | 371 | 393 | ||||||||||
| Coupled Cluster | CCD | 421 | 318 | 417 | 314 | 403 | 403 | 403 | 393 | 393 | 442 | 405 | 392 | 398 | 408 | 392 | 406 | 408 | 391 | 406 | ||
| CCSD | 401 | 401 | 401 | 390 | 390 | 438 | 401 | 388 | 396 | 404 | 413 | 388 | 402 | 412 | 404 | 387 | 402 | |||||
| CCSD=FULL | 405 | 444 | 406 | 389 | 396 | 407 | 416 | 388 | 408 | 416 | 407 | 387 | 409 | |||||||||
| CCSD(T) | 388 | 388 | 387 | 376 | 376 | 425 | 386 | 373 | 381 | 389 | 397 | 374 | 387 | 397 | 388 | 372 | 386 | |||||
| CCSD(T)=FULL | 392 | 390 | 374 | 382 | 392 | 400 | 374 | 393 | 400 | 392 | 372 | 393 | ||||||||||
| 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 | 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 | 393R | 393R | 374R | 387R | 441R | 441R | |||
| ROHF | 398 | 398 | 375 | 391 | 442 | 442 | ||||
| density functional | LSDA | 390R | ||||||||
| BLYP | 354R | 355R | ||||||||
| B1B95 | 356 | 403R | 405R | |||||||
| B3LYP | 345R | 345R | 328R | 341R | 382R | 383R | ||||
| B3LYPultrafine | 382R | 383R | ||||||||
| B3PW91 | 396R | 398R | ||||||||
| mPW1PW91 | 403R | 404R | ||||||||
| M06-2X | 413R | 414R | ||||||||
| PBEPBE | 374R | 376R | ||||||||
| PBEPBEultrafine | 374R | 376R | ||||||||
| PBE1PBE | 404R | 405R | ||||||||
| HSEh1PBE | 400R | 402R | ||||||||
| TPSSh | 390R | 392R | ||||||||
| wB97X-D | 376R | 376R | 355R | 373R | 412R | 413R | ||||
| B97D3 | 362R | 364R | ||||||||
| Moller Plesset perturbation | MP2 | 297R | 297R | 280R | 295R | 387R | 394R | |||
| MP2=FULL | 389R | 396R | ||||||||
| ROMP2 | 281 | 281 | 271 | 281 | 376 | 382 | ||||
| MP3 | 399 | |||||||||
| MP3=FULL | 401 | |||||||||
| MP4 | 379 | |||||||||
| MP4=FULL | 381 | |||||||||
| B2PLYP | 380R | 382R | ||||||||
| B2PLYP=FULL | 380R | 383R | ||||||||
| B2PLYP=FULLultrafine | 380R | 383R | ||||||||
| Configuration interaction | CID | 422 | 429 | |||||||
| CISD | 421 | 428 | ||||||||
| Quadratic configuration interaction | QCISD | 402 | 406 | |||||||
| QCISD(T) | 387 | 391 | ||||||||
| QCISD(T)=FULL | 389 | 394 | ||||||||
| Coupled Cluster | CCD | 407 | 412 | |||||||
| CCSD | 403 | 407 | ||||||||
| CCSD=FULL | 405 | 410 | ||||||||
| CCSD(T) | 388 | 392 | ||||||||
| CCSD(T)=FULL | 389 | 395 |
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