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 | |
---|---|---|
composite | G2 | 319 |
G3 | 317 | |
G3B3 | 317 | |
G4 | 317 | |
CBS-Q | 314 |
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 | 264 | 256 | 246 | 244 | 236 | 236 | 222 | 231 | 231 | 219 | 223 | 226 | 215 | 211 | 219 | 212 | 210 | 212 | |
ROHF | 256 | 246 | 244 | 236 | 236 | 222 | 231 | 231 | 226 | 215 | 211 | 219 | 212 | 210 | ||||||
density functional | LSDA | 349 | 334 | 320 | 326 | 326 | 320 | 324 | 324 | 322 | 322 | 319 | 319 | 317 | ||||||
BLYP | 332 | 317 | 326 | 311 | 318 | 318 | 313 | 315 | 315 | 314 | 312 | 313 | 311 | |||||||
B1B95 | 327 | 320 | 306 | 314 | 314 | 306 | 311 | 311 | 308 | 306 | 310 | 305 | 306 | 302 | ||||||
B3LYP | 327 | 316 | 324 | 309 | 316 | 316 | 310 | 313 | 313 | 311 | 309 | 311 | 308 | 307 | 308 | 307 | 306 | |||
B3LYPultrafine | 316 | 307 | ||||||||||||||||||
B3PW91 | 322 | 302 | 307 | 294 | 298 | 298 | 290 | 295 | 295 | 291 | 290 | 293 | 288 | |||||||
mPW1PW91 | 318 | 299 | 304 | 291 | 294 | 294 | 286 | 291 | 291 | 286 | 286 | 289 | 284 | 284 | 282 | |||||
M06-2X | 324 | 303 | 312 | 296 | 303 | 303 | 299 | 301 | 301 | 301 | 296 | 302 | 304 | 302 | 302 | 299 | ||||
PBEPBE | 329 | 304 | 311 | 297 | 301 | 301 | 294 | 298 | 298 | 295 | 294 | 296 | 293 | 293 | 291 | |||||
HSEh1PBE | 319 | 300 | 306 | 292 | 296 | 296 | 288 | 294 | 294 | 289 | 289 | 291 | 287 | 287 | 285 | |||||
TPSSh | 290 | 283 | 283 | 282 | ||||||||||||||||
wB97X-D | 319 | 318 | 310 | 317 | 311 | 307 | 310 | 307 | ||||||||||||
B97D3 | 305 | 306 | 302 | 305 | 303 | 301 | 302 | 300 | 299 | |||||||||||
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 | 313 | 298 | 306 | 286 | 299 | 299 | 289 | 294 | 294 | 295 | 289 | 289 | 292 | 293 | 287 | 291 | 293 | ||
MP2=FULL | 314 | 299 | 309 | 287 | 302 | 302 | 292 | 297 | 297 | 301 | 293 | 291 | 295 | 299 | 289 | 295 | 299 | |||
MP3 | 308 | 308 | ||||||||||||||||||
MP3=FULL | 311 | 301 | ||||||||||||||||||
MP4 | 312 | 317 | 313 | 309 | ||||||||||||||||
B2PLYP=FULLultrafine | 316 | 308 | 308 | |||||||||||||||||
Configuration interaction | CID | 293 | 303 | 282 | 291 | 284 | ||||||||||||||
CISD | 293 | 302 | 282 | 290 | 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 | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 304 | 318 | 295 | 312 | 312 | 303 | 308 | 308 | 307 | 304 | 303 | 303 | 301 | 302 | |||||
QCISD(T) | 316 | 307 | 306 | 308 | 304 | 306 | ||||||||||||||
Coupled Cluster | CCD | 303 | 319 | 295 | 313 | 313 | 304 | 309 | 309 | 309 | 305 | 305 | 305 | 302 | 303 | |||||
CCSD | 313 | 303 | 304 | |||||||||||||||||
CCSD(T) | 316 | 308 | 307 | 308 | 307 | 305 | 306 | 306 | ||||||||||||
CCSD(T)=FULL | 318 | 310 | 310 | 306 | 309 | |||||||||||||||
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 | 239 | 223 | 237 | 222 | 218 | 244 | 212 | ||
density functional | B3LYP | 304 | 305 | 304 | 305 | 288 | 312 | 307 | ||
PBEPBE | 291 | |||||||||
Moller Plesset perturbation | MP2 | 283 | 291 | 285 | 292 | 262 | 288 | 290 |
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