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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 | 346 |
---|---|---|
PM6 | 518 | |
composite | G2 | 316 |
G3 | 316 | |
G3MP2 | 316 | |
G4 | 327 | |
CBS-Q | 316 | |
molecular mechanics | DREIDING | 1355 |
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-pCVDZ | cc-pCVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 569 | 288 | 343 | 282 | 316 | 316 | 316 | 318 | 268 | 504 | 504 | 277 | 318 | 315 | 314 | 500 | 314 | 314 | 276 | dnf | 313 |
ROHF | 313 | |||||||||||||||||||||
density functional | LSDA | 486 | 350 | 378 | 336 | 353 | 353 | 352 | 354 | 354 | 355 | 352 | 354 | 351 | ||||||||
BLYP | 308 | 341 | 291 | 311 | 311 | 310 | 312 | 235 | 316 | 311 | 315 | 239 | ||||||||||
B1B95 | 490 | 378 | 321 | 350 | 349 | 348 | 348 | 348 | 348 | 348 | 348 | 347 | ||||||||||
B3LYP | 481 | 314 | 350 | 300 | 323 | 323 | 322 | 324 | 253 | 327 | 327 | 258 | 323 | 326 | 321 | 325 | 326 | 257 | ||||
B3LYPultrafine | 321 | 323 | ||||||||||||||||||||
B3PW91 | 332 | 368 | 320 | 343 | 343 | 343 | 345 | 264 | 346 | 343 | 345 | 268 | ||||||||||
mPW1PW91 | 521 | 335 | 371 | 260 | 347 | 347 | 347 | 349 | 268 | 350 | 347 | 348 | 272 | |||||||||
M06-2X | 365 | 320 | 326R | |||||||||||||||||||
PBEPBE | 336 | 341 | 341 | 341 | 342 | 254 | 345 | 343 | 342 | 343 | ||||||||||||
PBEPBEultrafine | 339 | |||||||||||||||||||||
PBE1PBE | 276 | |||||||||||||||||||||
HSEh1PBE | 195 | 218 | 220 | 220 | ||||||||||||||||||
TPSSh | 351 | 351 | 353 | 352 | ||||||||||||||||||
wB97X-D | 355 | 342 | 342 | 342 | 341 | 342 | 335 | 335 | ||||||||||||||
B97D3 | 305 | 245 | 243 | 330 | 333 | 243 | 336 | 336 | 336R | |||||||||||||
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-pCVDZ | cc-pCVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 466 | 386 | 318 | 362 | 362 | 361 | 363 | 289 | 483 | 295 | 357 | 366 | 369 | 282 | 365 | 369 | 286 | 290 | |||
MP2=FULL | 330 | 390 | 319 | 366 | 366 | 364 | 364 | 289 | 361 | 375 | 274 | 358 | 378 | 287 | 290 | |||||||
MP3 | 299 | 356 | ||||||||||||||||||||
MP3=FULL | 359 | 357 | ||||||||||||||||||||
MP4 | 354 | 357 | ||||||||||||||||||||
B2PLYP | 219 | 339 | ||||||||||||||||||||
B2PLYP=FULL | 243 | 277 | 274 | |||||||||||||||||||
B2PLYP=FULLultrafine | 339R | 336R | 341R | 342 | ||||||||||||||||||
Configuration interaction | CID | 484 | 487 | |||||||||||||||||||
CISD | 477 | |||||||||||||||||||||
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-pCVDZ | cc-pCVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 310 | 344 | 344 | 457 | 346 | 447 | 342 | ||||||||||||||
QCISD(T) | 348 | 437 | ||||||||||||||||||||
Coupled Cluster | CCD | 345 | 347 | |||||||||||||||||||
CCSD | 343 | 465 | ||||||||||||||||||||
CCSD(T) | 348 | 349 | 444 | 284 | 277 | 284 | 272 | 282 | 277 | 284 | ||||||||||||
CCSD(T)=FULL | 295 | 278 | 289 | 273 | 290 | 278 | 284 | |||||||||||||||
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-pCVDZ | cc-pCVTZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 259 | 278 | 256 | 276 | 253 | 231 | 317 | ||
density functional | B1B95 | 251 | 338 | |||||||
B3LYP | 241 | 256 | 241 | 255 | 235 | 215 | 327 | |||
PBEPBE | 344 | |||||||||
Moller Plesset perturbation | MP2 | 258 | 295 | 257 | 291 | 253 | 226 | 368 |
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