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|
III.F.1. (I.A.4.) |
| Geometry Optimizations | Barriers to Internal Rotation | Transition States | Ions | Total Count |
Geometry optimizations and single point calculations. |
| semi-empirical | AM1 | 1070 |
|---|---|---|
| PM3 | 1057 | |
| PM6 | 1478 | |
| MNDOd | 504 | |
| composite | G1 | 1222 |
| G2MP2 | 1222 | |
| G2 | 1233 | |
| G3 | 1229 | |
| G3B3 | 1196 | |
| G3MP2 | 1200 | |
| CBS-Q | 1076 | |
| Group additivity | gaw | 66 |
| molecular mechanics | DREIDING | 39 |
| MM3 | 471 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | ||
|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1341 | 1197 | 1351 | 1207 | 1360 | 1367 |
| ROHF | 12 | 12 | 12 | 12 | |||
| density functional | LSDA | 2 | 2 | 2 | 2 | 2 | 2 |
| BLYP | 1 | 1 | 1 | 1 | |||
| B1B95 | 764 | 720 | 25 | 37 | 25 | 25 | |
| B3LYP | 1358 | 1187 | 1361 | 1194 | 1364 | 1362 | |
| B3LYPultrafine | 17 | 24 | |||||
| B3PW91 | 1 | 1 | 1 | 1 | |||
| mPW1PW91 | 1 | 1 | 1 | 1 | |||
| PBEPBE | 3 | 1 | 3 | 1 | 3 | 3 | |
| Moller Plesset perturbation | MP2FC | 1345 | 1184 | 1347 | 1193 | 1362 | 1361 |
| MP2FU | 4 | 1 | 4 | 1 | 4 | 4 | |
| ROMP2 | 35 | 36 | 35 | 36 | |||
| MP3 | 1 | 1 | 1 | 1 | |||
| MP4 | 1 | 1 | 1 | 1 | |||
| Configuration interaction | CID | 1 | 1 | 1 | 1 | ||
| CISD | 1 | 1 | 1 | 1 | |||
| Quadratic configuration interaction | QCISD | 1 | 1 | 1 | 1 | ||
| QCISD(T) | 1 | 1 | 1 | 1 | |||
| Coupled Cluster | CCD | 1 | 1 | 1 | 1 | ||
| CCSD | 1 | 1 | 1 | 1 | |||
| CCSD(T) | 1 | 1 | 1 | 1 |
| 6-31G* | 6-31G(2df,p) | 6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | ||
|---|---|---|---|---|---|---|---|---|---|
| Moller Plesset perturbation | MP2FC// HF/6-31G* | 406 | 614 | 700 | 321 | 232 | 420 | ||
| MP2FC// B3LYP/6-31G* | 3 | 359 | 677 | 739 | 277 | 190 | 225 | ||
| MP2FC// MP2FC/6-31G* | 338 | 382 | 461 | 682 | 1237 | 267 | |||
| MP4// HF/6-31G* | 399 | 261 | 391 | 17 | 16 | 223 | |||
| MP4// B3LYP/6-31G* | 21 | 390 | 389 | 16 | 16 | 223 | |||
| MP4// MP2/6-31G* | 338 | 55 | 388 | 16 | 16 | 220 | |||
| Coupled Cluster | CCSD// HF/6-31G* | 218 | 398 | 323 | 190 | 157 | 181 | ||
| CCSD(T)// HF/6-31G* | 1 | 225 | 450 | 379 | 236 | 202 | 198 | ||
| CCSD// B3LYP/6-31G* | 335 | 270 | 185 | 133 | 17 | 97 | |||
| CCSD(T)// B3LYP/6-31G* | 4 | 357 | 276 | 665 | 138 | 19 | 102 | ||
| CCSD(T)//B3LYP/6-31G(2df,p) | 490 | 298 | |||||||
| CCSD// MP2FC/6-31G* | 1 | 338 | 278 | 307 | 359 | 1164 | 176 | ||
| CCSD(T)// MP2FC/6-31G* | 1 | 346 | 277 | 294 | 381 | 1215 | 165 |
| 3-21G | 6-31G* | 6-31+G** | 6-311+G(3df,2pd) | aug-cc-pVTZ | ||
|---|---|---|---|---|---|---|
| hartree fock | HF_cp | 11 | 11 | 11 | 11 | 11 |
| HF_cp_opt | 15 | 15 | 15 | 12 | 15 | |
| density functional | B3LYP_cp | 11 | 11 | 11 | 11 | 11 |
| B3LYP_cp_opt | 15 | 15 | 15 | 12 | 12 | |
| B3LYPultrafine_cp | 11 | 11 | 11 | 11 | 11 | |
| B3LYPultrafine_cp_opt | 11 | 11 | 11 | 11 | 11 | |
| PBEPBE_cp | 11 | 11 | 11 | 11 | 11 | |
| PBEPBE_cp_opt | 14 | 15 | 15 | 13 | 13 | |
| PBEPBEultrafine_cp | 11 | 11 | 11 | 11 | 11 | |
| PBEPBEultrafine_cp_opt | 11 | 11 | 11 | 11 | 11 | |
| Moller Plesset perturbation | MP2_cp | 11 | 11 | 11 | 11 | 11 |
| MP2_cp_opt | 14 | 15 | 14 | 11 | 8 | |
| Coupled Cluster | CCSD(T)_cp | 11 | 11 | 10 | 2 | 2 |
| CCSD(T)_cp_opt | 2 | 4 | 4 | 3 | 1 |
| Geometry Optimizations | Barriers to Internal Rotation | Transition States | Ions | Total Count |
Barriers to internal rotation and inversion |
| semi-empirical | AM1 | 123 |
|---|---|---|
| PM3 | 120 | |
| molecular mechanics | AMBER | 1 |
| DREIDING | 30 | |
| UFF | 2 |
| 3-21G | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 127 | 1 | 137 | 1 | 135 | 1 | 9 | 101 | 2 | 2 |
| ROHF | 3 | 3 | 3 | 1 | |||||||
| density functional | BLYP | 1 | |||||||||
| B1B95 | 1 | 1 | |||||||||
| B3LYP | 118 | 1 | 134 | 126 | 1 | 4 | 84 | 2 | 1 | ||
| PBEPBE | 1 | 1 | 1 | 1 | |||||||
| Moller Plesset perturbation | MP2FC | 114 | 131 | 125 | 5 | 68 | 4 | ||||
| MP2FU | 3 | 4 | 3 | ||||||||
| Quadratic configuration interaction | QCISD | 1 | 1 | ||||||||
| QCISD(T) | 1 | 1 | |||||||||
| Coupled Cluster | CCD | 3 | 2 | ||||||||
| CCSD(T) | 6 | 1 | 1 |
| Geometry Optimizations | Barriers to Internal Rotation | Transition States | Ions | Total Count |
Transition States |
| semi-empirical | AM1 | 7 |
|---|---|---|
| PM3 | 8 |
| 3-21G | 6-31G* | 6-31+G** | 6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 11 | 13 | 12 | 11 | 11 | 11 | 11 | 9 |
| ROHF | 1 | ||||||||
| density functional | B3LYP | 9 | 10 | 10 | 9 | 8 | 9 | 8 | 7 |
| mPW1PW91 | 8 | 10 | 10 | 9 | 8 | 7 | 8 | 5 | |
| Moller Plesset perturbation | MP2FC | 8 | 10 | 11 | 10 | 10 | 10 | 9 | 5 |
| Quadratic configuration interaction | QCISD | 8 | 9 | 9 | 7 | 7 | 5 | 7 | 1 |
| Coupled Cluster | CCD | 9 | 8 | 9 | 7 | 7 | 7 | 6 | 2 |
| CCSD | 5 | 6 | 5 | 2 | 3 | 2 | 2 | 2 | |
| CCSD(T) | 6 | 5 | 6 | 2 | 5 | 3 | 3 | 2 |
| 6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
|---|---|---|---|---|---|---|
| Moller Plesset perturbation | MP2FC// HF/6-31G* | 3 | 3 | 3 | 3 | 1 |
| MP2FC// B3LYP/6-31G* | 1 | 1 | 1 | 1 | 1 | |
| Coupled Cluster | CCSD(T)// HF/6-31G* | 1 | 1 | 1 | 1 | 1 |
| Geometry Optimizations | Barriers to Internal Rotation | Transition States | Ions | Total Count |
Ions |
| semi-empirical | AM1 | 7 |
|---|---|---|
| PM3 | 7 | |
| composite | G1 | 396 |
| G2MP2 | 396 | |
| G2 | 397 | |
| G3 | 360 | |
| G3B3 | 361 | |
| G3MP2 | 355 | |
| CBS-Q | 375 |
| 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 | cc-pV(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 402 | 409 | 410 | 403 | 430 | 409 | 409 | 408 | 407 | 408 | 1 | 4 | 437 | 403 | 406 | 335 | 399 | 398 | 329 | 2 | 154 | 1 | 3 | 4 |
| ROHF | 98 | 149 | 148 | 147 | 190 | 149 | 149 | 148 | 148 | 97 | 2 | 143 | 143 | 135 | 138 | 138 | 128 | 2 | 18 | 1 | |||||
| density functional | LSDA | 368 | 378 | 378 | 379 | 379 | 378 | 375 | 374 | 375 | 371 | 3 | 370 | 368 | 199 | 366 | 298 | 189 | 1 | 91 | 1 | ||||
| SVWN | 332 | 331 | 3 | 332 | 3 | 3 | 3 | 3 | 3 | 3 | 3 | 1 | 1 | 1 | |||||||||||
| BLYP | 396 | 406 | 408 | 406 | 407 | 405 | 404 | 402 | 401 | 406 | 3 | 400 | 402 | 1 | 1 | 111 | 1 | ||||||||
| B1B95 | 374 | 383 | 381 | 378 | 379 | 379 | 362 | 376 | 373 | 372 | 4 | 3 | 377 | 372 | 266 | 323 | 321 | 240 | 1 | 92 | 2 | 4 | 4 | ||
| B3LYP | 398 | 410 | 410 | 409 | 411 | 408 | 410 | 408 | 407 | 404 | 1 | 4 | 436 | 402 | 404 | 334 | 399 | 394 | 328 | 2 | 155 | 2 | 4 | 5 | |
| B3LYPultrafine | 5 | 5 | 5 | 408 | 5 | 5 | 5 | 5 | 5 | 4 | 4 | 5 | 5 | 5 | |||||||||||
| B3PW91 | 398 | 409 | 409 | 406 | 408 | 407 | 405 | 407 | 406 | 406 | 3 | 401 | 401 | 1 | 1 | 111 | 1 | ||||||||
| mPW1PW91 | 399 | 409 | 410 | 409 | 410 | 409 | 407 | 409 | 408 | 408 | 3 | 403 | 402 | 51 | 50 | 4 | 1 | 112 | 1 | ||||||
| M06-2X | 6 | 6 | 6 | 6 | 330 | 6 | 6 | 6 | 6 | 6 | 2 | 6 | 6 | 6 | 6 | 1 | 1 | 1 | |||||||
| PBEPBE | 399 | 409 | 410 | 408 | 409 | 407 | 406 | 408 | 407 | 408 | 1 | 4 | 3 | 401 | 403 | 272 | 67 | 67 | 265 | 1 | 113 | 2 | 4 | 4 | |
| PBEPBEultrafine | 4 | 2 | 4 | 4 | 4 | ||||||||||||||||||||
| HSEh1PBE | 6 | 6 | 6 | 6 | 318 | 6 | 6 | 6 | 6 | 6 | 3 | 6 | 6 | 6 | 6 | 1 | 1 | 1 | |||||||
| Moller Plesset perturbation | MP2FC | 386 | 408 | 405 | 405 | 408 | 406 | 406 | 405 | 404 | 402 | 1 | 4 | 435 | 399 | 387 | 232 | 398 | 339 | 195 | 2 | 154 | 1 | 4 | 5 |
| MP2FU | 383 | 408 | 406 | 404 | 407 | 406 | 406 | 406 | 403 | 401 | 3 | 400 | 383 | 229 | 112 | 169 | 188 | 2 | 154 | 1 | 4 | 5 | |||
| PMP2 | 1 | 1 | |||||||||||||||||||||||
| ROMP2 | 134 | 139 | 139 | 138 | 142 | 143 | 142 | 142 | 141 | 139 | 1 | 136 | 132 | 80 | 132 | 85 | 70 | 1 | 16 | 1 | |||||
| MP3 | 400 | 1 | 1 | 1 | |||||||||||||||||||||
| MP4 | 2 | 395 | 1 | 1 | 397 | 1 | 396 | 2 | 1 | 288 | 1 | 22 | 1 | 3 | 1 | ||||||||||
| B2PLYP | 6 | 6 | 6 | 6 | 328 | 6 | 332 | 6 | 6 | 6 | 3 | 6 | 6 | 6 | 6 | 1 | 1 | 1 | |||||||
| Configuration interaction | CID | 2 | 400 | 399 | 398 | 403 | 2 | 399 | 2 | 2 | 2 | 3 | 1 | 4 | 1 | ||||||||||
| CISD | 2 | 391 | 397 | 391 | 401 | 2 | 397 | 2 | 2 | 2 | 3 | 1 | 4 | 1 | |||||||||||
| Quadratic configuration interaction | QCISD | 2 | 396 | 399 | 399 | 401 | 402 | 400 | 401 | 396 | 388 | 3 | 369 | 354 | 50 | 52 | 2 | 99 | 1 | 5 | 5 | ||||
| QCISD(T) | 2 | 2 | 1 | 1 | 395 | 5 | 5 | 5 | 2 | 2 | 3 | 360 | 348 | 291 | 259 | 1 | 90 | 1 | |||||||
| Coupled Cluster | CCD | 2 | 403 | 404 | 407 | 407 | 407 | 408 | 406 | 400 | 390 | 1 | 3 | 371 | 356 | 4 | 352 | 314 | 4 | 2 | 100 | 2 | 1 | 1 | |
| CCSD | 2 | 1 | 1 | 360 | 5 | 4 | 5 | 1 | 54 | 54 | 1 | 1 | 1 | 1 | 1 | ||||||||||
| CCSD(T) | 2 | 7 | 1 | 1 | 202 | 5 | 12 | 5 | 7 | 2 | 1 | 4 | 3 | 369 | 365 | 150 | 360 | 329 | 116 | 1 | 114 | 1 | 4 | 5 | |
| CCSD(T)=FULL | 369 | 4 | 3 | 67 | 77 | 143 | 69 | 69 | 112 | 1 | 11 | 4 | 5 |
| Geometry Optimizations | Barriers to Internal Rotation | Transition States | Ions | Total Count |
Total number of calculations completed: 325105 |
|---|
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.