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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 | 376 |
|---|---|---|
| composite | G2 | 329 |
| G3 | 324 | |
| G3B3 | 261 | |
| G4 | 275 | |
| CBS-Q | 331 |
| 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 | 383 | 277 | 335 | 304 | 329 | 329 | 328 | 323 | 323 | 338 | 326 | 326 | 325 | 325 | 324 | 325 | 325 | 325 | |
| ROHF | 277 | 335 | 304 | 329 | 329 | 328 | 323 | 323 | 326 | 326 | 325 | 325 | 324 | 325 | 325 | |||||
| density functional | LSDA | 506 | 294 | 272 | 286 | 286 | 286 | 283 | 283 | 299 | 282 | 281 | 284 | 282 | 284 | |||||
| BLYP | 476 | 274 | 273 | 303 | 257 | 257 | 259 | 255 | 255 | 270 | 256 | 255 | 256 | |||||||
| B1B95 | 577 | 333 | 278 | 331 | 331 | 327 | 322 | 322 | 343 | 324 | 325 | 321 | 323 | 320 | ||||||
| B3LYP | 453 | 245 | 291 | 263 | 280 | 280 | 281 | 277 | 277 | 293 | 277 | 276 | 278 | 278 | 277 | 278 | 278 | |||
| B3LYPultrafine | 282 | 281 | ||||||||||||||||||
| B3PW91 | 450 | 248 | 329 | 271 | 324 | 324 | 321 | 317 | 317 | 335 | 319 | 319 | 317 | |||||||
| mPW1PW91 | 442 | 251 | 333 | 276 | 329 | 329 | 326 | 321 | 321 | 340 | 292 | 324 | 321 | 292 | 321 | |||||
| M06-2X | 422 | 244 | 335 | 288 | 341 | 341 | 339 | 334 | 334 | 346 | 329R | 335 | 337 | 330 | 334 | 329 | ||||
| PBEPBE | 482 | 284 | 283 | 315 | 272 | 272 | 273 | 268 | 268 | 285 | 268 | 268 | 268 | 268 | 268 | |||||
| HSEh1PBE | 445 | 251 | 332 | 272 | 327 | 327 | 318 | 318 | 338 | 322 | 321 | 319 | 318 | 318 | ||||||
| TPSSh | 325 | 322 | 336 | 317 | ||||||||||||||||
| wB97X-D | 350 | 342 | 336 | 330 | 336 | 336 | 330 | 329 | ||||||||||||
| B97D3 | 271 | 301 | 298 | 292 | 295 | 297 | 294 | 294 | 290R | |||||||||||
| 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 | 329 | 227 | 302 | 250 | 285 | 285 | 287 | 282 | 282 | 307 | 293 | 291 | 300 | 290 | 299 | 305 | |||
| MP2=FULL | 330 | 227 | 303 | 249 | 291 | 291 | 292 | 288 | 288 | 321 | 294 | 293 | 307 | 291 | 309 | |||||
| ROMP2 | 329 | 302 | 249 | 285 | 285 | 286 | 281 | 281 | 307 | 293 | 291 | 300 | 290 | |||||||
| MP3 | 283 | |||||||||||||||||||
| MP3=FULL | 289 | 289 | ||||||||||||||||||
| MP4 | 226 | 276 | 273 | 291 | ||||||||||||||||
| B2PLYP=FULLultrafine | 284R | 282R | 287R | 287 | ||||||||||||||||
| Configuration interaction | CID | 243 | 314 | 266 | 298 | 295 | ||||||||||||||
| CISD | 241 | 313 | 264 | 296 | 293 | |||||||||||||||
| 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 | 233 | 304 | 256 | 288 | 288 | 289 | 285 | 285 | 311 | 294 | 293 | 304 | 292 | 303 | |||||
| QCISD(T) | 278 | 283 | 283 | 292 | 282 | 291 | ||||||||||||||
| Coupled Cluster | CCD | 236 | 307 | 258 | 291 | 291 | 292 | 289 | 289 | 314 | 298 | 296 | 307 | 295 | 306 | |||||
| CCSD | 289 | 294 | 304 | |||||||||||||||||
| CCSD(T) | 279 | 284 | 284 | 293 | 295 | 282 | 291 | 297 | ||||||||||||
| CCSD(T)=FULL | 284 | 284 | 286 | 298 | 291 | 283 | 300 | 294 | ||||||||||||
| 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 | 312 | 312 | 306 | 307 | 327 | ||||
| density functional | B3LYP | 261 | 261 | 278 | 279 | 279 | ||||
| PBEPBE | 270 | |||||||||
| Moller Plesset perturbation | MP2 | 273 | 273 | 272 | 271 | 304 |
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