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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 | 416 |
---|---|---|
PM6 | 322 | |
composite | G2 | 362R |
G3 | 358R | |
G3B3 | 324 | |
G3MP2 | 358R | |
G4 | 318 | |
CBS-Q | 365R |
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-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 431R | 320R | 371R | 310R | 362R | 362R | 360R | 352R | 352R | 364R | 358R | 349R | 343R | 356R | 357R | 342R | 356R | 357R | 342R | 356R |
density functional | LSDA | 384 | 304 | 360 | 297 | 343 | 343 | 341 | 323 | 323 | 344 | 325 | 332 | 325 | |||||||
BLYP | 354R | 274 | 322 | 268 | 309 | 309 | 305 | 291 | 288R | 306 | 297R | 286R | 291 | 297 | 288R | 295R | 288R | 295R | |||
B1B95 | 382 | 302 | 355 | 294 | 344 | 342 | 339 | 323 | 323 | 342 | 338R | 328R | 321 | 334 | 324 | 335R | 326R | 335R | |||
B3LYP | 378 | 290 | 340 | 284 | 327 | 327 | 324 | 310 | 310R | 325 | 319R | 310 | 309 | 316 | 318R | 309 | 316 | 316 | 309R | 317R | |
B3LYPultrafine | 291R | 328R | 328R | 324R | 310R | 327R | 319R | 309R | 309R | 317R | 309R | 317 | 309R | 317R | |||||||
B3PW91 | 385R | 298 | 351 | 292 | 338 | 338 | 336 | 322 | 324R | 338 | 332R | 323R | 319 | 329 | 321R | 330R | 321R | 330R | |||
mPW1PW91 | 465 | 302 | 356 | 296 | 344 | 344 | 341 | 327 | 330R | 344 | 338R | 328R | 325 | 335 | 327R | 336R | 326R | 336R | |||
M06-2X | 402R | 310R | 351R | 307R | 353 | 356R | 353R | 339R | 339R | 354R | 348R | 339R | 336R | 346R | 335R | 345R | 335R | 345R | |||
PBEPBE | 370R | 288 | 341 | 281 | 326 | 326 | 323 | 308 | 309R | 324 | 318R | 308R | 307 | 315 | 307 | 316R | 308R | 316R | |||
PBEPBEultrafine | 287R | 328 | 328R | 325R | 309R | 326R | 318R | 308R | 308R | 317R | 308R | 316R | 308R | 316R | |||||||
PBE1PBE | 394R | 359R | 359R | 296R | 346 | 348R | 345R | 331R | 331R | 347R | 340R | 330R | 328R | 338R | 328R | 338R | 328R | 338R | |||
HSEh1PBE | 391R | 301R | 357R | 293R | 344R | 344R | 340 | 327R | 327R | 344R | 336R | 326R | 325R | 335R | 325R | 334R | 324R | 334R | |||
TPSSh | 380R | 294R | 347R | 288R | 334 | 336R | 331 | 319R | 319R | 335R | 328R | 318R | 316R | 324 | 326R | 316R | 326R | 326R | 316R | 326R | |
wB97X-D | 394R | 308R | 365R | 299R | 353R | 353R | 350R | 335R | 335R | 355R | 343R | 334R | 333R | 342R | 342R | 333R | 341R | 342R | 333R | 341R | |
B97D3 | 350R | 277R | 325R | 273R | 314R | 314R | 310R | 294R | 294R | 312R | 303R | 293R | 294R | 302R | 303R | 294R | 302R | 302R | 294R | 302R | |
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-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 402R | 290 | 355 | 279 | 341 | 341 | 337 | 329 | 329R | 345 | 343R | 329 | 324 | 343 | 350R | 317 | 341 | 349R | 316R | 342R |
MP2=FULL | 402 | 290 | 356 | 280 | 344 | 344 | 340 | 331 | 331R | 347 | 348R | 331R | 324 | 347 | 353R | 316R | 347R | 351R | 316R | 349R | |
MP3 | 330 | 330 | 332 | 320 | 313 | 332 | 306 | 331 | |||||||||||||
MP3=FULL | 279 | 345 | 269 | 333 | 333 | 329 | 321 | 321 | 335 | 337 | 321 | 313 | 336 | 305 | 336 | 306 | 338 | ||||
MP4 | 270 | 324 | 311 | 326 | 311 | 305 | 326 | 299 | 324 | 299 | 325 | ||||||||||
MP4=FULL | 270 | 328 | 313 | 331 | 306 | 331 | 299 | 331 | 299 | 333 | |||||||||||
B2PLYP | 388R | 290R | 347R | 282R | 333 | 334R | 329 | 318R | 318 | 334R | 328R | 317R | 315R | 326 | 312R | 326R | 312R | 326R | |||
B2PLYP=FULL | 388R | 290 | 347R | 282R | 334 | 335R | 330 | 319R | 319R | 335R | 329R | 318R | 315R | 328R | 312R | 328R | 312R | 328R | |||
B2PLYP=FULLultrafine | 388R | 290R | 347R | 282R | 335R | 335R | 331R | 319R | 319R | 335R | 329R | 318R | 315R | 328R | 312R | 328R | 312R | 328R | |||
Configuration interaction | CID | 278 | 354 | 268 | 340 | 330 | 346 | 324 | 348 | 320 | 349 | ||||||||||
CISD | 275 | 353 | 265 | 339 | 329 | 345 | 323 | 348 | 319 | 348 | |||||||||||
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-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 267 | 342 | 256 | 328 | 328 | 324 | 316 | 316 | 332 | 332 | 317 | 310 | 332 | 305 | 331 | 305 | 332 | |||
QCISD(T) | 320 | 306 | 323 | 307 | 300 | 323 | 295 | 321 | 295 | 323 | |||||||||||
QCISD(T)=FULL | 323 | 320 | 328 | 300 | 327 | 335 | 295 | 328 | 333 | 295 | 330 | ||||||||||
Coupled Cluster | CCD | 270 | 344 | 260 | 330 | 330 | 326 | 319 | 319 | 335 | 334 | 320 | 313 | 335 | 308 | 333 | 308 | 334 | |||
CCSD | 328 | 328 | 324 | 317 | 317 | 332 | 332 | 318 | 310 | 332 | 342 | 305 | 331 | 340 | 305 | 332 | |||||
CCSD=FULL | 331 | 335 | 338 | 320 | 310 | 336 | 344 | 305 | 337 | 343 | 305 | 339 | |||||||||
CCSD(T) | 320 | 320 | 316 | 307 | 307 | 323 | 323 | 307 | 300 | 323 | 332 | 295 | 321 | 331 | 295 | 322 | |||||
CCSD(T)=FULL | 323 | 328 | 310 | 300 | 328 | 335 | 295 | 328 | 334 | 295 | 330 | ||||||||||
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-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 | 314R | 314R | 299R | 312R | 356R | 354R | |||
ROHF | 356 | |||||||||
density functional | LSDA | 335R | ||||||||
BLYP | 295R | 294R | ||||||||
B1B95 | 290 | 335R | 334R | |||||||
B3LYP | 282 | 282 | 270 | 280 | 317R | 316R | ||||
B3LYPultrafine | 317R | 316R | ||||||||
B3PW91 | 330R | 330R | ||||||||
mPW1PW91 | 336R | 335R | ||||||||
M06-2X | 345R | 345R | ||||||||
PBEPBE | 316R | 316R | ||||||||
PBEPBEultrafine | 316R | 316R | ||||||||
PBE1PBE | 337R | 337R | ||||||||
HSEh1PBE | 334R | 333R | ||||||||
TPSSh | 325R | 325R | ||||||||
wB97X-D | 312R | 312R | 285R | 311R | 341R | 342R | ||||
B97D3 | 301R | 301R | ||||||||
Moller Plesset perturbation | MP2 | 271 | 271 | 266 | 272 | 343R | 342R | |||
MP2=FULL | 345R | 345R | ||||||||
MP3 | 332 | 330 | ||||||||
MP3=FULL | 334 | 333 | ||||||||
MP4 | 326 | 324 | ||||||||
MP4=FULL | 328 | 328 | ||||||||
B2PLYP | 327R | 325R | ||||||||
B2PLYP=FULL | 327R | 326R | ||||||||
B2PLYP=FULLultrafine | 327R | 326R | ||||||||
Configuration interaction | CID | 348 | 349 | |||||||
CISD | 347 | 348 | ||||||||
Quadratic configuration interaction | QCISD | 332 | 330 | |||||||
QCISD(T) | 322 | 320 | ||||||||
QCISD(T)=FULL | 325 | 325 | ||||||||
Coupled Cluster | CCD | 334 | 332 | |||||||
CCSD | 332 | 330 | ||||||||
CCSD=FULL | 334 | 334 | ||||||||
CCSD(T) | 322 | 320 | ||||||||
CCSD(T)=FULL | 325 | 324 |
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