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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 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
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 Sadlej_pVTZ
hartree fock HF 1340 1400 1373 1362 1470 1369 1392 1371 1346 1350 770 42 1502 1328 1310 724 1271 1284 622 21 768 10 64 64 1 61
ROHF 143 323 304 241 373 325 326 324 236 145 10   8 296 296 168 205 202 160 7 78 1 1 2    
density functional LSDA 1328 1351 1349 1343 1343 1341 1338 1339 1337 1320 3   20 1296 1296 207 1270 398 195 19 600 3 4 4    
SVWN   1250     1248 21 1249 21 21 20       19 18   16 12   3 3 3        
BLYP 1273 1369 1216 1361 1354 1364 1364 1212 1333 1336 7   19 1287 1265   647 2   19 553 3 4 4    
B1B95 1288 1326 1329 1329 1302 1327 1314 1323 1309 1278 26   21 1297 1288 302 1176 469 274 19 597 14 38 38    
B3LYP 1328 1393 1372 1369 1404 1371 1407 1375 1350 1331 624 41 1502 1330 1320 643 1263 968 622 20 779 14 61 61   61
B3LYPultrafine 2 42 26 26 1282 26 233 27 26 26 29 39   21 21 1   34                
B3PW91 1281 1373 1368 1363 1348 1361 1365 1363 1343 1333 7   20 1289 1285   649 1   19 570 3 4 4    
mPW1PW91 1340 1371 1367 1359 1357 1357 1362 1368 1344 1337 7   20 1281 1319   757 115 19 18 597 3 4 4    
M06-2X 40 41 41 42 1276 42 42 43 41 41     20 40 40   34 27   14 11 3 4 4    
PBEPBE 1283 1375 1366 1352 1363 1357 1368 1363 1343 1341 638 41 20 1281 1314 302 814 515 295 20 633 11 32 32   61
PBEPBEultrafine   38     725   43         38           32                
HSEh1PBE 41 42 41 41 1215 41 41 42 42 42     21 39 40   33 27   15 11 3 4 4    
Moller Plesset perturbation MP2FC 1260 1399 1362 1356 1403 1362 1393 1342 1343 1326 34 40 1503 1321 1171 382 1006 656 320 21 640 9 93 94 1 31
MP2FU 671 1113 829 822 1368 1203 1205 1354 1334 709 5   21 1027 772 368 471 292 227 20 453 9 93 92 1  
PMP2         108   108                                      
ROMP2 185 198 197 197 201 203 202 202 199 197     6 185 181 82 178 90 72 6 25 1 1 2    
MP3   1 1   1273   1 2           16 16   1 1   10 18 3 11 11    
MP4 39 782 40 32 974 13 14 171 594 37 24     10 583   16 41   19 21 4 14 14    
B2PLYP 40 42 42 42 1247 41 1274 42 42 41     21 40 38   33 25   15 11 3 4 4    
Configuration interaction CID 22 770 732 727 1185 22 22 884 53 34 4     18 64         1 40 1        
CISD 22 949 730 718 1172 206 23 726 52 33 4     19 64         2 40 1        
Quadratic configuration interaction QCISD 83 1191 768 804 1190 1133 1086 1070 946 611 6   21 892 701   126 116   21 288 3 31 31    
QCISD(T) 7 50 28 38 890 92 111 202 49 21 6   16 548 540   348 300   7 146 1 4 5    
QCISD(TQ)         8                         5                
Coupled Cluster CCD 88 864 785 814 1175 847 836 952 631 617 10   21 892 591 21 470 419 19 21 200 13 38 38    
CCSD 2 37 37 29 872 90 108 190 40 18 25     201 199   22 18   5 48 2 11 11    
CCSD(T) 7 132 40 42 774 238 187 212 125 31 119 31 16 656 713 217 589 535 164 17 302 8 92 95 1  
CCSD(T)=FULL   1 1   570   26 4         18 223 244 188 193 182 144 20 90 10 92 96 1  
Methods with effective core potentials (select basis sets)
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
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*     406 614 700 321 232 420
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
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 123
PM3 120
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 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

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 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
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 7
PM3 7
composite G1 396
G2MP2 396
G2 397
G3 360
G3B3 361
G3MP2 355
CBS-Q 375
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 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.