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III.F.1. (I.A.4.)

Calculations completed.

Geometry Optimizations Barriers to Internal Rotation Transition States Ions Total Count

Geometry optimizations and single point calculations.

Click on an entry for a list of species with completed calculations at that particular method and basis set.
Methods with predefined basis sets
semi-empirical AM1 1234
PM3 1251
PM6 1582
MNDOd 502
composite G1 1430
G2MP2 1430
G2 1444
G3 1440
G3B3 1625
G3MP2 1194
G4 1553
CBS-Q 1295
Group additivity gaw 65
molecular mechanics DREIDING 515
MM3 470

Methods with standard basis sets
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 cc-pCVQZ aug-cc-pCVTZ Sadlej_pVTZ
hartree fock HF 1565 1624 1599 1583 1726 1590 1630 1597 1570 1573 785 83 1679 1547 1531 856 1475 1469 753 23 786 31 73 77 1 3 61
ROHF 169 407 391 345 452 409 410 409 341 172 36 27 120 381 381 260 300 296 248 7 88 11 3 6   2  
density functional LSDA 1550 1576 1574 1565 1564 1562 1559 1564 1558 1533 64 60 340 1516 1516 265 1464 656 253 21 625 25 13 15   3  
SVWN 61 1470 62 62 1466 344 1468 345 344 343 61 60 59 340 339 58 316 299 58 7 28 23 9 11   3  
BLYP 1499 1591 1442 1579 1574 1583 1581 1436 1553 1557 68 60 336 1510 1495 57 662 63 57 21 579 25 13 15   3  
B1B95 1516 1552 1555 1552 1527 1550 1534 1548 1531 1505 69 58 343 1517 1509 359 1371 721 331 21 622 33 47 49   3  
B3LYP 1554 1617 1597 1589 1626 1592 1624 1601 1571 1672 638 82 1688 1548 1542 778 1467 1152 750 22 797 33 69 73   3 61
B3LYPultrafine 63 100 74 71 1507 84 283 88 71 71 73 80 110 285 605 57 265 1527 57 3 20 17 8 10   3  
B3PW91 1504 1594 1590 1580 1567 1580 1581 1584 1561 1553 68 60 337 1514 1511 57 664 63 57 21 596 25 13 15   3  
mPW1PW91 1559 1593 1589 1577 1577 1576 1580 1590 1564 1559 68 60 338 1511 1538 57 975 387 62 20 621 25 13 15   3  
M06-2X 374 377 377 374 1507 374 374 379 374 374 61 60 342 370 371 57 333 315 57 15 38 25 12 14   3  
PBEPBE 1506 1600 1590 1573 1583 1577 1587 1587 1564 1562 665 82 340 1502 1533 360 1027 721 353 22 656 30 41 43   3 61
PBEPBEultrafine 61 98 64 61 965 75 99 78 61 61 61 80 110 281 280 57 265 272 57 3 20 17 8 10   3  
PBE1PBE 318 322 322 318 1561 318 318 322 318 319 61 60 315 316 316 57 295 284 57 3 24 20 9 11   3  
HSEh1PBE 373 378 377 373 1466 373 373 377 374 374 61 60 342 369 371 57 331 314 57 16 38 25 13 15   3  
TPSSh   76 76 76 1655 76 1652 76         54 76 1642   72 71     16 17 3 3   3  
Moller Plesset perturbation MP2 1485 1622 1587 1577 1629 1583 1622 1569 1566 1551 70 81 1686 1541 1431 539 1202 846 474 23 656 30 100 105 1 3 31
MP2=FULL 961 1341 1112 1103 1600 1426 1427 1581 1556 1002 66 60 345 1260 1214 529 688 529 408 22 470 30 100 103 1 3  
PMP2         108   108                                        
ROMP2 294 306 305 305 308 310 309 310 307 305 27 26 113 291 286 109 273 116 99 6 32 10 3 6   2  
MP3 53 60 60 59 1495 59 1675 61 59 59 59 58 108 113 113 55 59 60 54 13 40 23 19 21   3  
MP3=FULL         1648   1576           52 52 52           13 14 2 2   3  
MP4 92 1023 84 73 1191 68 69 197 867 96 65 58 261 270 801 55 250 255 55 21 45 23 22 27   3  
MP4=FULL 51 271 59 59 271 60 60 60 268 60 59 58 57 269 259 55 251 238 55 2 21 18 8 12   3  
B2PLYP 53 53 53 53 1258 53 51 53 53 54 6 6 53 53 1335 6 52 50 6 2 10 10 2 2   3  
B2PLYP=FULL 51 51 51 51 51 51 51 51 51 51 3 3 51 51 51 3 49 48 3   7 8 2 2   3  
B2PLYP=FULLultrafine         545                                            
Configuration interaction CID 75 1048 1013 1005 1406 75 75 1117 112 93 63 58 56 73 102 55 59 60 54 3 62 20 8 10   3  
CISD 76 1180 1011 996 1391 235 75 1007 111 92 63 58 56 73 102 55 59 60 54 4 62 20 8 10   3  
Quadratic configuration interaction QCISD 137 1417 1047 1067 1409 1355 1308 1296 1194 899 64 58 335 1119 928 55 401 375 54 23 315 25 40 42   3  
QCISD(T) 59 95 83 80 1107 126 147 232 109 80 65 58 310 794 781 55 600 540 55 10 173 23 13 16   3  
QCISD(T)=FULL         15   15 1         1 15 15 14 15 16 14       4 3      
QCISD(TQ) 43 51 50 50 72 51 60 50 52 53 53 50 47 62 63 55 64 68 54 2 2   4 3      
QCISD(TQ)=FULL         12   12             12 11 13 12 14 13       2 1      
Coupled Cluster CCD 142 1114 1053 1074 1393 1093 1077 1180 915 902 66 58 332 1114 839 63 715 656 62 23 225 32 46 48   3  
CCSD 41 89 81 78 1087 123 141 217 100 77 64 58 263 468 461 190 252 239 179 8 75 23 20 22   3  
CCSD=FULL 46 59 59 59 273 59 59 59 59 59 59 57 262 266 261 188 243 228 176 2 22 19 8 9   3  
CCSD(T) 47 156 84 83 992 256 207 239 165 88 145 72 308 869 918 390 779 714 336 19 322 29 98 105 1 3  
CCSD(T)=FULL 47 65 65 61 813 62 71 67 61 60 61 59 316 472 485 365 420 391 318 22 114 31 97 106 1 3  

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 1574 1370 1580 1377 1589 1596
ROHF 40 27 40 27 40 40
density functional LSDA 64 58 65 59 65 67
SVWN 58 55 59 56 59 61
BLYP 62 55 63 56 62 64
B1B95 780 732 88 81 87 89
B3LYP 1587 1360 1590 1367 1591 1590
B3LYPultrafine 62 56 63 60 73 65
B3PW91 62 55 63 56 63 65
mPW1PW91 62 55 63 56 63 65
M06-2X 61 55 62 56 62 64
PBEPBE 64 56 65 57 65 67
PBEPBEultrafine 61 55 62 56 62 64
PBE1PBE 61 55 62 56 62 64
HSEh1PBE 61 55 62 56 62 64
Moller Plesset perturbation MP2 1578 1358 1577 1365 1591 1590
MP2=FULL 65 56 66 57 66 68
ROMP2 52 26 53 26 52 53
MP3 59 55 60 56 59 60
MP4 62 55 63 56 62 63
MP4=FULL 57 54 57 54 58 59
B2PLYP 6 6 6 6 6 6
B2PLYP=FULL 3 3 3 3 3 3
Configuration interaction CID 62 55 63 56 62 63
CISD 62 55 63 56 62 63
Quadratic configuration interaction QCISD 62 55 63 56 62 63
QCISD(T) 62 55 63 56 62 63
QCISD(TQ) 53 50 53 51 53 54
Coupled Cluster CCD 62 55 63 56 62 63
CCSD 61 54 62 55 61 62
CCSD=FULL 57 54 57 54 58 59
CCSD(T) 62 55 63 56 62 63
CCSD(T)=FULL 61 55 62 56 61 63

Single point energy calculations (select basis sets)
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*     406 612 699 323 232 419
MP2FC// B3LYP/6-31G* 3   359 675 738 277 190 225
MP2FC// MP2FC/6-31G*     338 381 461 680 1231 267
MP4// HF/6-31G*     399 260 391 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*     218 397 323 190 157 181
CCSD(T)// HF/6-31G*   1 225 449 379 236 202 198
CCSD// B3LYP/6-31G*     335 270 185 133 17 97
CCSD(T)// B3LYP/6-31G* 6   357 276 664 138 19 102
CCSD(T)//B3LYP/6-31G(2df,p)         490     298
CCSD// MP2FC/6-31G* 1   338 278 307 359 1158 176
CCSD(T)// MP2FC/6-31G* 1   346 279 294 381 1209 165

Counterpoise corrected calculations (select basis sets)
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


Methods with predefined basis sets
semi-empirical AM1 129
PM3 126
PM6 4
molecular mechanics AMBER 1
DREIDING 30
UFF 2

Methods with standard basis sets
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 134 1 147 1 145 1 9 108 2 4
ROHF 3   3   3     1    
density functional BLYP     1              
B1B95 1   1              
B3LYP 124 1 144   136 1 4 89 2 2
PBEPBE     2   2 1   2    
Moller Plesset perturbation MP2 120   141   134   5 74   6
MP2=FULL     4   5     3   1
Quadratic configuration interaction QCISD     1   1          
QCISD(T)     1   1          
Coupled Cluster CCD     4   3     1   1
CCSD(T)     6   1     1    

Geometry Optimizations Barriers to Internal Rotation Transition States Ions Total Count

Transition States


Methods with predefined basis sets
semi-empirical AM1 7
PM3 8

Methods with standard basis sets
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 MP2 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

Single point energy calculations (select basis sets)
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


Methods with predefined basis sets
semi-empirical AM1 12
PM3 16
PM6 9
composite G1 453
G2MP2 453
G2 455
G3 418
G3B3 473
G3MP2 354
G4 445
CBS-Q 434

Methods with standard basis sets
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 463 471 472 464 857 470 470 469 468 469 14 16 483 463 466 382 458 456 373 2 155 2 3 4
ROHF 109 187 186 185 228 187 187 186 186 108 10 10 47 180 180 170 175 175 161 2 19 2    
density functional LSDA 428 439 439 439 439 438 435 434 435 431 13 13 74 429 427 213 424 357 203 1 92 2    
SVWN 13 390 13 13 388 75 389 75 75 75 13 13 13 74 74 13 73 72 13 1 2 2    
BLYP 456 467 469 466 467 465 464 462 461 466 13 13 73 459 461 13 14 13 13 1 112 2    
B1B95 435 444 442 437 439 439 421 435 431 433 15 12 74 437 431 281 380 375 255 1 93 3 4 4
B3LYP 458 471 471 469 473 468 469 468 467 487 14 16 488 461 463 380 457 451 371 2 156 3 4 5
B3LYPultrafine 13 19 17 17 469 19 19 19 17 17 16 16 21 66 66 13 61 425 13   1 1    
B3PW91 458 470 470 466 468 467 465 467 466 466 13 13 74 460 460 13 14 13 13 1 112 2    
mPW1PW91 459 470 471 469 470 469 467 469 468 468 13 13 74 462 461 13 110 108 16 1 113 2    
M06-2X 78 79 79 78 398 78 78 78 78 78 13 13 74 77 77 13 76 75 13 1 2 2    
PBEPBE 458 470 471 468 469 467 466 468 467 468 14 16 74 459 462 287 126 125 280 1 114 3 4 4
PBEPBEultrafine 13 18 13 13 64 15 18 15 13 13 13 16 21 62 62 13 61 63 13   1 1    
PBE1PBE 71 72 72 71 451 71 71 71 71 71 13 13 71 70 70 13 69 68 13   1 1    
HSEh1PBE 77 78 78 77 385 77 77 77 77 77 13 13 74 76 76 13 75 74 13 1 2 2    
TPSSh   12 12 12 469 12 469 12         8 12 466   11 11     1 1    
Moller Plesset perturbation MP2 446 469 466 465 470 466 466 465 464 462 14 16 488 458 447 277 456 397 236 2 155 2 5 6
MP2=FULL 443 469 467 464 468 466 466 466 463 461 13 13 74 459 443 274 170 227 230 2 155 2 5 6
PMP2         1   1                                  
ROMP2 170 175 175 174 178 179 178 178 177 175 9 9 42 171 166 90 167 95 80 1 17 2    
MP3 10 11 11 11 460 11 470 11 11 11 11 11 19 20 20 11 11 11 11   2 1    
MP3=FULL         467   453           8 8 8           1 1    
MP4 12 457 12 12 458 11 11 12 457 13 12 11 60 61 347 11 60 79 11 1 4 2    
MP4=FULL 11 63 13 13 63 13 13 13 63 13 13 13 13 63 62 13 61 59 13   1 1    
B2PLYP 9 9 9 9 337 9 9 9 9 9     9 9 399   9 8     1 1    
B2PLYP=FULL 9 9 9 9 9 9 9 9 9 9     9 9 9   9 8     1 1    
Configuration interaction CID 12 461 460 458 463 11 13 459 13 13 11 11 11 13 14 11 11 11 11 1 5 2    
CISD 12 452 458 451 461 11 13 457 13 13 11 11 11 13 14 11 11 11 11 1 5 2    
Quadratic configuration interaction QCISD 12 457 460 459 461 462 460 461 456 448 11 11 72 429 414 11 108 108 11 2 100 2 5 5
QCISD(T) 12 13 12 12 454 16 16 16 13 13 11 11 71 419 407 11 357 323 11 1 91 2    
QCISD(T)=FULL         3   3 1           3 3 3 3 3 3       1 1
QCISD(TQ) 7 9 9 9 13 9 11 9 9 9 9 9 9 12 12 11 12 12 11          
QCISD(TQ)=FULL         2   2             2 2 2 2 2 2          
Coupled Cluster CCD 12 464 465 467 467 467 468 466 460 450 12 11 72 431 415 15 411 370 15 2 101 3 1 1
CCSD 5 13 12 12 421 16 15 16 11 11 12 11 59 113 113 49 60 59 46 1 2 2    
CCSD=FULL 9 13 13 13 61 13 13 13 13 13 13 13 62 62 62 51 61 58 48   1 1    
CCSD(T) 7 18 12 12 263 16 23 16 18 13 12 15 72 428 424 193 418 386 156 1 115 2 4 5
CCSD(T)=FULL 8 12 12 12 427 12 15 12 12 12 12 12 72 126 136 185 127 126 153 1 12 1 4 5

Geometry Optimizations Barriers to Internal Rotation Transition States Ions Total Count

Total number of calculations completed: 452827

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.