Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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composite | G4 | 355 |
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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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 212 | 212 | 203 | 226 | 206 | 210 | 211 | 209 | 212 | 212 | 210 | 214 | 212 | 215 | 212 | |||||
ROHF | 193 | 212 | 212 | 202 | 199 | 199 | 203 | 202 | 202 | 199 | 202 | 202 | 202 | 205 | 202 | 201 | 206 | 202 | 201 | ||
density functional | LSDA | 309 | 310 | 312 | 311 | 311 | 311 | 310 | 310 | 311 | 311 | ||||||||||
BLYP | 360 | 360 | 355 | 357 | 357 | 357 | 354 | 355 | 355 | 353 | 356 | 355 | 354 | 355 | 355 | ||||||
B1B95 | 320 | 320 | 319 | 321 | |||||||||||||||||
B3LYP | 352 | 352 | 347 | 349 | 349 | 350 | 348 | 351 | 348 | 347 | 350 | 348 | 350 | ||||||||
B3LYPultrafine | 349 | 352 | 352 | 347 | 349 | 349 | 350 | 348 | 348 | 351 | 348 | 348 | 347 | 350 | 348 | 348 | 350 | 349 | 348 | ||
B3PW91 | 311 | 311 | 307 | 310 | 310 | 311 | 309 | 312 | 309 | 309 | 308 | 311 | 309 | 309 | 310 | 309 | |||||
mPW1PW91 | 310 | 307 | 307 | 308 | 306 | 308 | 308 | 306 | 309 | 307 | 308 | 308 | 308 | ||||||||
M06-2X | 379 | 380 | 380 | 369 | 369 | 369 | 370 | 367 | 367 | 370 | 367 | 367 | 366 | 369 | 367 | 370 | 367 | 367 | |||
PBEPBE | 316 | 316 | 315 | 318 | 316 | 316 | |||||||||||||||
PBEPBEultrafine | 316 | 320 | 320 | 316 | 319 | 319 | 318 | 316 | 316 | 320 | 316 | 316 | 315 | 318 | 317 | 316 | 318 | 317 | 316 | ||
PBE1PBE | 307 | 314 | 314 | 309 | 312 | 312 | 312 | 311 | 311 | 313 | 311 | 311 | 310 | 313 | 312 | 311 | 314 | 312 | 311 | ||
HSEh1PBE | 307 | 314 | 314 | 309 | 312 | 312 | 312 | 311 | 311 | 314 | 311 | 311 | 310 | 313 | 312 | 311 | 313 | 312 | 311 | ||
TPSSh | 343 | 342 | 344 | 341 | |||||||||||||||||
wB97X-D | 302 | 299 | 299 | 300 | 298 | 299 | 299 | 299 | |||||||||||||
B97D3 | 398 | 384 | 385 | 387 | 387 | 385 | 386 | 386 | |||||||||||||
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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 261 | 261 | 253 | 281 | 281 | 285 | 290 | 293 | 298 | 298 | 287 | 288 | 298 | 290 | ||||||
MP2=FULL | 243 | 262 | 262 | 254 | 280 | 280 | 285 | 290 | 293 | 298 | 298 | 287 | 289 | 298 | 291 | 299 | |||||
ROMP2 | 202 | 202 | 193 | 178 | 178 | 182 | 178 | 178 | 172 | 172 | 172 | 178 | 184 | 172 | 170 | 183 | 172 | 169 | |||
MP3 | 270 | 284 | 284 | 277 | 307 | 311 | 318 | 318 | 319 | 323 | 323 | 314 | 370 | 320 | 326 | 319 | 324 | 326 | |||
MP3=FULL | 306 | 310 | |||||||||||||||||||
MP4 | 284 | 295 | 289 | 318 | 322 | 329 | 329 | 331 | 333 | 334 | 325 | 328 | 333 | 337 | 330 | 333 | 337 | ||||
MP4=FULL | 285 | 295 | 295 | 290 | 317 | 317 | 321 | 329 | 329 | 329 | 332 | 332 | 324 | 329 | 333 | 335 | 331 | 333 | 335 | ||
Configuration interaction | CID | 298 | 303 | 303 | 298 | 324 | 324 | 327 | 334 | 334 | 335 | 338 | 338 | 330 | 334 | 338 | 340 | 336 | 339 | 340 | |
CISD | 298 | 303 | 303 | 298 | 325 | 325 | 329 | 335 | 335 | 337 | 340 | 340 | 331 | 336 | 340 | 342 | 338 | 340 | 342 | ||
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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 298 | 303 | 303 | 298 | 325 | 325 | 329 | 335 | 335 | 337 | 340 | 340 | 331 | 336 | 340 | 342 | 338 | 341 | 342 | |
QCISD(T) | 298 | 338 | 338 | 340 | 343 | 343 | 334 | 345 | 340 | 344 | 346 | ||||||||||
Coupled Cluster | CCD | 298 | 303 | 303 | 298 | 324 | 324 | 327 | 334 | 334 | 335 | 338 | 338 | 330 | 334 | 338 | 340 | 336 | 339 | 340 | |
CCSD | 298 | 335 | 335 | 337 | 340 | 340 | 331 | 340 | 342 | 338 | 340 | 342 | |||||||||
CCSD=FULL | 298 | 304 | 304 | 299 | 324 | 324 | 327 | 334 | 334 | 335 | 337 | 337 | 330 | 336 | 338 | 339 | 338 | 338 | 339 | ||
CCSD(T) | 298 | 337 | 337 | 340 | 343 | 343 | 334 | 343 | 340 | 344 | |||||||||||
CCSD(T)=FULL | 298 | 305 | 305 | 300 | 326 | 319 | 337 | 337 | 338 | 341 | 341 | 333 | |||||||||
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) | 6-311+G(3df,2pd) | 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 | 210 | 211 | 208 | 211 | 207 | 207 | 211 | ||
ROHF | 209 | 206 | 208 | 205 | 207 | 207 | ||||
density functional | LSDA | 317 | 318 | 316 | 318 | 308 | 309 | |||
BLYP | 352 | 354 | 352 | 355 | 352 | 352 | ||||
B1B95 | 312 | 310 | 313 | 317 | 317 | |||||
B3LYP | 347 | 349 | 347 | 349 | 345 | 345 | 347 | |||
B3LYPultrafine | 347 | 349 | 347 | 349 | 345 | 345 | ||||
B3PW91 | 315 | 318 | 315 | 317 | 305 | 305 | ||||
mPW1PW91 | 306 | 308 | 305 | 308 | 304 | 304 | ||||
M06-2X | 355 | 361 | 355 | 361 | 20180 | 19833 | ||||
PBEPBE | 303 | 306 | 303 | 306 | 313 | 313 | 316 | |||
PBEPBEultrafine | 303 | 306 | 303 | 306 | 313 | 313 | ||||
PBE1PBE | 303 | 305 | 302 | 305 | 307 | 307 | ||||
HSEh1PBE | 304 | 306 | 303 | 306 | 307 | 307 | ||||
Moller Plesset perturbation | MP2 | 261 | 285 | 264 | 288 | 259 | 260 | 296 | ||
MP2=FULL | 261 | 285 | 264 | 288 | 259 | 260 | ||||
ROMP2 | 203 | 189 | 199 | 186 | 200 | 199 | ||||
MP3 | 286 | 312 | 290 | 315 | 284 | 284 | ||||
MP4 | 298 | 323 | 302 | 326 | 296 | 297 | ||||
MP4=FULL | 298 | 323 | 302 | 326 | 296 | 296 | ||||
Configuration interaction | CID | 307 | 330 | 311 | 332 | 304 | 305 | |||
CISD | 308 | 331 | 311 | 334 | 305 | 306 | ||||
Quadratic configuration interaction | QCISD | 308 | 331 | 311 | 334 | 305 | 306 | |||
QCISD(T) | 308 | 332 | 312 | 335 | 306 | 306 | ||||
Coupled Cluster | CCD | 307 | 330 | 311 | 332 | 304 | 305 | |||
CCSD | 308 | 331 | 311 | 333 | 305 | 306 | ||||
CCSD=FULL | 308 | 331 | 311 | 333 | 305 | 305 | ||||
CCSD(T) | 308 | 332 | 312 | 335 | 306 | 306 | ||||
CCSD(T)=FULL | 308 | 332 | 312 | 335 | 306 | 306 |
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