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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 | PM3 | 266 |
---|---|---|
PM6 | 856 | |
composite | G2 | 290R |
G3 | 254R | |
G3B3 | 188 | |
G4 | 213 | |
CBS-Q | 292R |
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 | 355R | 256R | 274R | 218R | 218R | 290R | 291R | 252R | 252R | 279R | 255R | 252R | 250R | 251R | 245R | 248R | 251R | 249 | |
ROHF | 236 | 279 | 215 | 273 | 273 | 273 | 260 | 260 | 262 | 262 | 259 | 258 | 257 | 257 | 258 | |||||
density functional | LSDA | 516 | 242 | 242 | 230 | 321 | 321 | 321 | 223 | 223 | 174 | 225 | 224 | 226 | 223 | 225 | ||||
BLYP | dnf | 185 | 219 | 200 | 186 | 186 | 190 | 195 | 195 | 208 | 198 | 196 | 198 | 195 | 198 | |||||
B1B95 | 339 | 299 | 299 | 224 | 303 | 303 | 304 | 287 | 287 | 297 | 288 | 288 | 285 | 286 | 285 | |||||
B3LYP | 325 | 197 | 231 | 212 | 200 | 200 | 204 | 209 | 209 | 222 | 213 | 211 | 213 | 211 | 210 | 212 | 211 | |||
B3LYPultrafine | 195 | 199 | 199 | 203 | 207 | 210 | 209 | 210 | 208 | 209 | ||||||||||
B3PW91 | 320 | 281 | 298 | 222 | 301 | 301 | 301 | 286 | 286 | 296 | 286 | 284 | 284 | 283 | 284 | |||||
mPW1PW91 | 335 | 282 | 301 | 225 | 304 | 304 | 305 | 289 | 289 | 299 | 289 | 288 | 287 | 286 | 287 | |||||
M06-2X | 339 | 282 | 299 | 226 | 293 | 293 | 294 | 282 | 282 | 290 | 277R | 281 | 279 | 272 | 274 | 272 | ||||
PBEPBE | dnf | 284 | 296 | 214 | 201 | 201 | 205 | 282 | 282 | 223 | 284 | 282 | 214 | 281 | 213 | |||||
PBEPBEultrafine | 285 | 200 | 200 | 205 | 281 | 282 | 279 | 211 | 278 | 210 | ||||||||||
PBE1PBE | 328 | 302 | 302 | 225 | 305 | 305 | 306 | 290 | 290 | 300 | 291 | 289 | 288 | 288 | 288 | |||||
HSEh1PBE | 326 | 282 | 301 | 223 | 304 | 304 | 304 | 287 | 287 | 299 | 288 | 287 | 286 | 285 | 287 | |||||
TPSSh | 328 | 284 | 302 | 224 | 306 | 306 | 306 | 290 | 290 | 300 | 291 | 290 | 289 | 289 | 289 | 289 | 289 | |||
wB97X-D | 344 | 274 | 298 | 289 | 300 | 300 | 301 | 285 | 285 | 295 | 286 | 282 | 281 | 281 | 280 | 281 | 281 | |||
B97D3 | 199 | 197R | ||||||||||||||||||
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 | 349 | 451 | 293 | 221 | 252 | 252 | 248 | 302 | 302 | 275 | 285 | 295 | 282 | 280 | 293 | 282 | 278 | ||
MP2=FULL | 349 | 453 | 290 | 222 | 244 | 244 | 240 | 295 | 295 | 260 | 289 | 295 | 249 | 253 | 291 | 274 | 250 | |||
ROMP2 | dnf | 315 | 315 | 223 | 306 | 307 | 306 | 295 | 295 | 309 | 303 | 297 | 308 | 293 | ||||||
MP3 | 286 | 282 | 308 | 304 | 289 | |||||||||||||||
MP3=FULL | 525 | 308 | 215 | 281 | 281 | 276 | 325 | 325 | 261 | 312 | 304 | 283 | 300 | 282 | ||||||
MP4 | 513 | 289 | 321 | 304 | 303 | dnf | 300 | 288 | ||||||||||||
MP4=FULL | 513 | 280 | 315 | 304 | dnf | 300 | 280 | |||||||||||||
B2PLYP | 330 | 202 | 244 | 218 | 213 | 213 | 216 | 220 | 220 | 234 | 226 | 224 | 226 | 222 | 225 | |||||
B2PLYP=FULL | 330 | 202 | 244 | 218 | 215 | 215 | 218 | 222 | 222 | 240 | 227 | 225 | 227 | 223 | 227 | |||||
B2PLYP=FULLultrafine | 329 | 201 | 244 | 218 | 215R | 215 | 218 | 221 | 221 | 241 | 226 | 224R | 227R | 222 | 227 | |||||
Configuration interaction | CID | 478 | 289 | 212 | 255 | 299 | ||||||||||||||
CISD | 170 | 278 | 212 | 245 | 267 | |||||||||||||||
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 | 229 | 292 | 209 | 268 | 268 | 269 | 271 | 271 | 282 | 276 | 276 | 281 | 271 | 281 | |||||
QCISD(T) | 286 | 281 | 289 | 282 | 294 | 278 | 294 | |||||||||||||
QCISD(T)=FULL | 294 | 295 | 286 | 301 | 303 | 281 | 306 | 312 | ||||||||||||
QCISD(TQ) | 293 | 293 | 283 | 296 | 295 | 278 | 296 | 297 | ||||||||||||
QCISD(TQ)=FULL | 301 | 302 | 287 | dnf | dnf | dnf | ||||||||||||||
Coupled Cluster | CCD | 496 | 297 | 209 | 272 | 272 | 267 | 309 | 309 | 272 | 293 | 293 | 277 | 289 | 277 | |||||
CCSD | 275 | 286 | 278 | 276 | 283 | dnf | 271 | 283 | 282 | |||||||||||
CCSD=FULL | 282 | 307 | 279 | 274 | 293 | |||||||||||||||
CCSD(T) | 286 | 286 | 280 | 288 | 281 | 292 | dnf | 277 | 291 | 292 | ||||||||||
CCSD(T)=FULL | 294 | 288 | 285 | 299 | 301 | 280 | 304 | 310 | ||||||||||||
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 | 242R | 245R | dnf | 229R | 253 | ||||
density functional | B3LYP | 203 | 203 | 236 | 234 | 213 | ||||
PBEPBE | 284 | |||||||||
wB97X-D | 267 | 267 | 249 | 250 | ||||||
Moller Plesset perturbation | MP2 | 484 | 459 | dnf | 344 | 286 |
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