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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 | AM1 | 548 |
|---|---|---|
| PM3 | 539 | |
| PM6 | 486 | |
| composite | G2 | 36 |
| G3 | 36 | |
| G3B3 | 278 | |
| G4 | 295 | |
| CBS-Q | 37 |
| 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-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 64 | 24 | 24 | 36 | 36 | 36 | 11 | 6 | 6 | 41 | 52 | 7 | 3 | 3 | 4 | 3 | 4 | 655 | ||
| density functional | LSDA | 500 | 351 | 351 | 369 | 377 | 377 | 380 | 381 | 381 | 390 | 459 | 376 | 381 | 377 | 379 | |||||
| BLYP | 436 | 287 | 287 | 308 | 668 | 320 | 325 | 329 | 329 | 337 | 407 | 319 | 333 | ||||||||
| B1B95 | 380 | 198 | 198 | 245 | 263 | 263 | 267 | 259 | 259 | 279 | 370 | 260 | 259 | 263 | 259 | ||||||
| B3LYP | 401 | 220 | 220 | 257 | 278 | 278 | 285 | 284 | 284 | 295 | 289 | 386 | 277 | 287 | 286 | 281 | 287 | 286 | |||
| B3LYPultrafine | 277 | 386 | 276 | 286 | 281 | 287 | |||||||||||||||
| B3PW91 | 421 | 243 | 243 | 279 | 297 | 297 | 301 | 299 | 299 | 306 | 408 | 297 | 302 | ||||||||
| mPW1PW91 | 414 | 233 | 233 | 270 | 289 | 289 | 295 | 289 | 289 | 299 | 402 | 289 | 293 | 293 | 292 | ||||||
| M06-2X | 296 | 159 | 686 | 170 | 169 | 169 | 174 | 160 | 160 | 168 | 651R | 202 | 168 | 161 | 168 | 160 | |||||
| PBEPBE | 465 | 317 | 317 | 337 | 347 | 347 | 350 | 349 | 349 | 356 | 351 | 429 | 347 | 353 | 349 | 352 | 353 | ||||
| PBEPBEultrafine | 346 | 430 | 346 | 352 | 348 | 352 | |||||||||||||||
| PBE1PBE | 420 | 242 | 242 | 277 | 295 | 295 | 300 | 295 | 295 | 305 | 401 | 295 | 298 | 297 | 298 | ||||||
| HSEh1PBE | 422 | 684 | 247 | 283 | 301 | 301 | 301 | 301 | 310 | 404 | 301 | 680 | 303 | 303 | |||||||
| TPSSh | 232 | 232 | 281 | 667 | 304 | 663 | 302 | 664 | 413 | 305 | 663 | 306 | 310 | ||||||||
| wB97X-D | 663 | 670 | 663 | 659 | 694 | 663 | 662 | 661 | |||||||||||||
| B97D3 | 644 | 649 | 642 | 640 | 643 | 669 | 643 | 642 | 643R | ||||||||||||
| 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-pVTZ | ||
| Moller Plesset perturbation | MP2 | 56 | 49 | 49 | 51 | 694 | 49 | 35 | 674 | 27 | 141 | 216 | 34 | 107 | 125 | 39 | 109 | 127 | |||
| MP2=FULL | 56 | 50 | 50 | 52 | 50 | 50 | 36 | 64 | 64 | 182 | 219 | 35 | 265 | 174 | 40 | 295 | 177 | ||||
| MP3 | 49 | 39 | 225 | 105 | 152 | ||||||||||||||||
| MP3=FULL | 695 | 76 | 228 | 115 | 316 | ||||||||||||||||
| MP4 | 45 | 138 | 167 | 236 | 160 | 196 | 155 | 195 | |||||||||||||
| MP4=FULL | 46 | 153 | 178 | 168 | 352 | 164 | 370 | ||||||||||||||
| B2PLYP | 345 | 50 | 50 | 141 | 229 | 229 | 240 | 235 | 235 | 259 | 354 | 227 | 243 | 232 | 244 | ||||||
| B2PLYP=FULL | 345 | 50 | 50 | 141 | 230 | 230 | 241 | 237 | 237 | 266 | 355 | 228 | 274 | 234 | 282 | ||||||
| B2PLYP=FULLultrafine | 686R | 675R | 686R | 682 | |||||||||||||||||
| Configuration interaction | CID | 35 | 35 | 37 | 38 | 24 | |||||||||||||||
| CISD | 36 | 36 | 38 | 39 | 23 | ||||||||||||||||
| 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-pVTZ | ||
| Quadratic configuration interaction | QCISD | 32 | 32 | 34 | 35 | 35 | 18 | 19 | 19 | 104 | 52 | 23 | 13 | 30 | 28 | ||||||
| QCISD(T) | 108 | 179 | 162 | 217 | 160 | 218 | |||||||||||||||
| QCISD(TQ) | 177 | 240 | 240 | 254 | |||||||||||||||||
| QCISD(TQ)=FULL | 388 | 291 | 401 | 296 | |||||||||||||||||
| Coupled Cluster | CCD | 29 | 29 | 32 | 34 | 34 | 20 | 20 | 20 | 40 | 53 | 24 | 24 | 33 | 32 | ||||||
| CCSD | 21 | 52 | 23 | 22 | 24 | 31 | 28 | 28 | |||||||||||||
| CCSD=FULL | 22 | 53 | 25 | 290 | 141 | 34 | 318 | 146 | |||||||||||||
| CCSD(T) | 39 | 162 | 145 | 206 | 225 | 146 | 207 | 226 | |||||||||||||
| CCSD(T)=FULL | 113 | 174 | 159 | 368 | 268 | 159 | 384 | 272 | |||||||||||||
| 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-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 3 | 3 | 3 | 3 | 4 | 4 | 654 | ||
| density functional | B1B95 | 263 | ||||||||
| B3LYP | 238 | 256 | 237 | 252 | 254 | 253 | 673 | |||
| PBEPBE | 670 | |||||||||
| Moller Plesset perturbation | MP2 | 27 | 26 | 29 | 59 | 32 | 32 | 667 |
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