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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 | 443 |
|---|---|---|
| PM6 | 1276 | |
| composite | G2 | 325 |
| G3 | 311 | |
| G3B3 | 338 | |
| G4 | 348 | |
| CBS-Q | 321 |
| 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 | 365 | 298 | 316 | 285 | 326 | 325 | 330 | 309 | 309 | 337 | 313 | 316 | 315 | 295 | 305 | 311 | 295 | 384 | |
| ROHF | 301 | 302 | 289 | 297 | 297 | 296 | 288 | 288 | 298 | 302 | 297 | 298 | 287 | 292 | 297 | |||||
| density functional | LSDA | 614 | 377 | 376 | 407 | 407 | 414 | 386 | 386 | 403 | 384 | 384 | 387 | 379 | 385 | |||||
| BLYP | dnf | 334 | 335 | 321 | 353 | 353 | 359 | 334 | 334 | 358 | 336 | 334 | 339 | 327 | 336 | |||||
| B1B95 | 467 | 358 | 348 | 387 | 387 | 393 | 365 | 365 | 388 | 364 | 368 | 366 | 361 | 363 | ||||||
| B3LYP | dnf | 335 | 346 | 330 | 366 | 366 | 372 | 346 | 346 | 369 | 347 | 347 | 349 | 282 | 340 | 347 | 282 | |||
| B3LYPultrafine | 334 | 365 | 365 | 371 | 344 | 345 | 345 | 347 | 338 | 345 | ||||||||||
| B3PW91 | dnf | 342 | 357 | 346 | 383 | 383 | 389 | 363 | 363 | 384 | 362 | 363 | 363 | 357 | 361 | |||||
| mPW1PW91 | 449 | 343 | 359 | 348 | 386 | 386 | 393 | 366 | 366 | 387 | 365 | 366 | 366 | 360 | 364 | |||||
| M06-2X | 543 | 348 | 363 | 349 | 390 | 390 | 396 | 367 | 367 | 390 | 372R | 364 | 373 | 365 | 365 | 362 | ||||
| PBEPBE | 594 | 348 | 354 | 346 | 379 | 379 | 385 | 359 | 359 | 381 | 359 | 360 | 361 | 354 | 359 | |||||
| PBEPBEultrafine | 345 | 378 | 378 | 384 | 357 | 357 | 357 | 359 | 351 | 357 | ||||||||||
| PBE1PBE | 441 | 360 | 349 | 388 | 388 | 394 | 367 | 367 | 389 | 366 | 368 | 368 | 362 | 366 | ||||||
| HSEh1PBE | 442 | 343 | 359 | 346 | 384 | 384 | 391 | 364 | 364 | 385 | 363 | 365 | 365 | 358 | 363 | |||||
| TPSSh | 627 | 347 | 358 | 350 | 387 | 387 | 393 | 366 | 366 | 387 | 365 | 366 | 367 | 365 | 361 | 365 | 365 | |||
| wB97X-D | dnf | 334 | 360 | 338 | 383 | 383 | 388 | 361 | 361 | 384 | 361 | 361 | 363 | 361 | 351 | 360 | 360 | |||
| B97D3 | 270 | 333R | ||||||||||||||||||
| 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 | 379 | 317 | 372 | 321 | 389 | 389 | 396 | 365 | 365 | 392 | 374 | 367 | 393 | 302 | 354 | 390 | 304 | ||
| MP2=FULL | 381 | 317 | 376 | 320 | 396 | 396 | 403 | 377 | 377 | 425 | 375 | 371 | 416 | 300 | 358 | 414 | 307 | |||
| ROMP2 | dnf | 435 | 303 | 487 | 487 | 499 | 439 | 439 | 478 | 447 | 417 | 479 | 410 | |||||||
| MP3 | 377 | 383 | 360 | 356 | 376 | |||||||||||||||
| MP3=FULL | 313 | 367 | 314 | 381 | 381 | 387 | 358 | 358 | 408 | 359 | 359 | 392 | 344 | 388 | ||||||
| MP4 | 320 | 380 | 360 | 368 | 359 | 385 | 345 | 380 | ||||||||||||
| MP4=FULL | 320 | 385 | 369 | 363 | 407 | 349 | 403 | |||||||||||||
| B2PLYP | 604 | 332 | 360 | 331 | 378 | 378 | 384 | 357 | 357 | 380 | 360 | 359 | 366 | 349 | 362 | |||||
| B2PLYP=FULL | 604 | 332 | 361 | 331 | 380 | 380 | 386 | 360 | 360 | 388 | 360 | 360 | 371 | 350 | 368 | |||||
| B2PLYP=FULLultrafine | 606 | 332 | 359 | 330 | 380R | 380 | 386 | 359 | 359 | 388 | 360 | 359R | 371R | 349 | 368 | |||||
| Configuration interaction | CID | 311 | 354 | 312 | 366 | 347 | ||||||||||||||
| CISD | 319 | 356 | 319 | 368 | 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 | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 321 | 360 | 320 | 369 | 369 | 373 | 352 | 352 | 377 | 356 | 351 | 371 | 337 | 367 | |||||
| QCISD(T) | 372 | 354 | 359 | 355 | 377 | 341 | 373 | |||||||||||||
| QCISD(T)=FULL | 375 | 380 | 357 | 393 | 295 | 345 | 389 | 300 | ||||||||||||
| QCISD(TQ) | 372 | 377 | 354 | 376 | 295 | 341 | 372 | |||||||||||||
| QCISD(TQ)=FULL | 374 | 380 | 357 | 391 | 345 | dnf | ||||||||||||||
| Coupled Cluster | CCD | 313 | 358 | 313 | 369 | 369 | 374 | 349 | 349 | 375 | 354 | 349 | 369 | 334 | 364 | |||||
| CCSD | 369 | 377 | 356 | 351 | 371 | 337 | 367 | 301 | ||||||||||||
| CCSD=FULL | 372 | 398 | 356 | 354 | 387 | 298 | 340 | 383 | 303 | |||||||||||
| CCSD(T) | 373 | 373 | 355 | 360 | 355 | 377 | 342 | 373 | 298 | |||||||||||
| CCSD(T)=FULL | 376 | 360 | 357 | 393 | 295 | 345 | 390 | 300 | ||||||||||||
| 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 | 299 | 298 | 242 | 251 | 392 | ||||
| density functional | B3LYP | 320 | 320 | 311 | 305 | 444 | ||||
| PBEPBE | dnf | |||||||||
| wB97X-D | 338 | 337 | 321 | 320 | ||||||
| Moller Plesset perturbation | MP2 | 336 | 335 | 330 | 317 | 537 |
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