National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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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 1035
PM3 1974
PM6 754
MNDOd 470
composite G1 2063
G2MP2 2063
G2 2071
G3 2077
G3B3 2196
G3MP2 1179
G4 2126
CBS-Q 1965
Group additivity gaw 57
molecular mechanics DREIDING 21
MM3 444

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 cc-pV(Q+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ cc-pCVQZ aug-cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ
hartree fock HF 2226 2271 2245 2185 2307 2185 2218 2207 2184 2180 1234 82 2253 2138 2122 1319 2064 2057 1264 47 815 5 92 114 191 18 70 68 475 2222 1
ROHF 169 688 673 632 696 668 670 670 630 172 275 27 465 645 644 542 588 585 531 19 131 3 42 29 69 11 29 1 192 192  
density functional LSDA 1554 1502 1583 1560 1671 1681 1676 1681 1681 1665 217 60 787 1631 1627 256 1591 1116 248 44 518 5 89 61 137 17 66 13 37 37  
BLYP 2180 2241 2109 2180 2332 2180 2179 2068 2169 2164 703 60 1294 2114 2103 57 1320 952 57 45 646 5 89 61 139 17 67 13 475 474  
B1B95 2198 1545 2216 2163 2139 2157 2144 2171 2157 2134 703 58 1299 2121 2113 363 1987 1680 335 45 679 5 93 93 169 17 68 13 474 473  
B3LYP 2219 2265 2243 2188 2215 2189 2215 2208 2187 2241 1116 81 2254 2140 2124 1277 2062 2160 1259 47 825 5 95 112 190 19 69 69 475 475  
B3LYPultrafine 64 1128 73 70 2133 1060 1183 1077 74 652 708 79 1093 1235 1435 57 1204 2098 57 31 119 5 81 53 132 10 68 13 474 474  
B3PW91 2189 2242 2235 2179 2170 2177 2178 2192 2179 2159 704 60 1297 2116 2114 57 1320 978 57 45 663 5 90 61 140 17 68 13 475 475  
mPW1PW91 2222 2239 2236 2179 2174 2174 2176 2197 2178 2164 704 60 1295 2112 2132 57 1690 1281 61 45 687 5 90 61 139 17 68 13 475 474  
M06-2X 1380 1384 2423 1330 2137 1326 1326 1344 1331 1391 2043 60 1298 1313 1379 56 1262 1306 57 41 137 5 90 60 139 17 68 13 474 473  
PBEPBE 2192 2247 2240 2178 2182 2177 2182 2198 2180 2166 1198 81 1297 2104 2125 363 1726 1471 356 45 710 5 94 87 166 17 68 69 474 474  
PBEPBEultrafine 62 1126 64 61 1716 1055 1069 1071 65 645 699 79 1093 1234 1234 57 1203 1201 57 31 118 5 81 53 131 10 68 13 474 474  
PBE1PBE 1330 1060 1331 1280 2165 1277 1277 1293 1281 1277 698 60 1275 1264 1265 57 1231 1216 57 31 123 5 85 59 137 17 68 13 474 474  
HSEh1PBE 1380 2188 1382 1330 2105 1327 2130 1343 1332 1327 699 60 1299 1313 2113 57 1261 1240 57 42 136 5 90 61 139 17 69 13 475 475  
TPSSh 878 1143 1140 1092 2224 1089 2223 1102 832 2145 667   1070 1079 2205 647 1062 1055 641 28 115 5 81 53 130 18 67 13 475 475  
wB97X-D 922 924 2399 874 2341 871 2340 884 2344 871 667   2341 2335 2322 657 855 2295 650 28 86 4 52 46 93 17 59 13 475 475  
B97D3 790 2308 790 743 2247 741 2247 754 2252 741 2348   2242 734 2229 601 727 2200 588 26 75 4 45 45 83 16 54 13 476 1962  
B97D3ultrafine                                   1                          
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 cc-pV(Q+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ cc-pCVQZ aug-cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ
Moller Plesset perturbation MP2 2180 2264 2231 2178 2321 2175 2207 2302 2180 2161 699 80 2250 2128 2031 1105 1828 1723 1036 47 698 5 91 132 208 18 70 68 469 466 1
MP2=FULL 1833 2031 1909 1854 2188 2041 2045 2194 2176 1826 697 60 1297 1901 1859 1108 1458 1468 1020 46 524 5 92 132 207 18 77 68 470 469  
PMP2         105   105                                                
ROMP2 547 405 569 555 562 561 560 563 561 557 259 21 436 541 536 101 534 110 92 14 72 3 42 27 62 11 27 1 187 186  
MP3 55 60 60 59 2049 59 2169 73 63 59 530 58 942 935 935 55 59 60 54 39 135 5 87 68 143 17 68 13 303 303  
MP3=FULL 1 695 687 673 2122 671 2060 683 680 675 462   882 870 870   657 628   28 112 5 80 53 127 17 64 13 280 281  
MP4 94 1662 84 73 1756 68 69 210 1538 96 510 58 1059 1057 1418 55 1013 961 55 44 141 5 87 69 149 17 69 13 284 286  
MP4=FULL 54 1098 60 60 1084 61 61 71 1078 61 512 59 57 1062 1045 56 1023 961 56 29 118 5 80 58 137 17 69 13 284 285  
B2PLYP 1137 1146 1143 1091 1938 1089 1117 1104 1092 1163 676 33 1087 1079 1988 33 1059 1155 35 35 117 5 81 55 134 17 68 13 472 468  
B2PLYP=FULL 1129 1171 1130 1082 1118 1080 1115 1091 1084 1078 666 6 1079 1070 1070 5 1051 1042 5 28 108 5 76 53 132 17 69 13 473 473  
B2PLYP=FULLultrafine 907 913 912 905 2243 903 903 903 903 902 672   902 2040 2039 1 887 2038 1 26 88 4 67 36 88 6 82 13 460 459  
Configuration interaction CID 77 1848 1817 1763 2015 76 76 1825 118 94 670 58 56 623 647 55 60 61 54 31 159 5 83 58 136 17 67 13 438 440  
CID=FULL         1                               1   1   2            
CISD 78 1902 1816 1754 2004 235 76 1774 117 93 671 58 56 624 648 55 60 61 54 31 159 5 84 58 136 17 66 13 439 441  
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 cc-pV(Q+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ cc-pCVQZ aug-cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ
Quadratic configuration interaction QCISD 139 2082 1841 1805 2021 1967 1933 1938 1862 1732 673 58 1274 1776 1684 56 1273 1293 55 47 399 5 90 86 167 17 69 13 445 446  
QCISD(T) 61 95 83 80 1766 124 145 993 113 80 667 58 1243 1564 1547 55 1407 1317 55 37 267 5 87 62 140 17 68 13 428 428  
QCISD(T)=FULL 1       981   969 11 4   613   1 958 960 705 947 903 678 28 91 5 56 53 116 17 61 13 413 413  
QCISD(TQ) 37 43 42 42 393 43 381 42 45 45 193 40 39 366 365 322 378 367 283 2 7   8 3 14       64 66  
QCISD(TQ)=FULL         370   338       155     331 320 286 361 351 236   7   7 2 10       56 58  
Coupled Cluster CCD 144 1885 1838 1807 2034 1812 1797 1862 1697 1680 668 58 1263 1764 1601 63 1513 1427 62 47 312 5 95 91 166 17 70 13 440 442  
CCSD 44 91 81 79 1805 609 624 685 605 1048 673 58 1210 1337 1392 837 1155 1173 812 36 176 5 88 69 152 18 70 13 435 438  
CCSD=FULL 49 60 60 60 1282 60 61 73 64 1027 663 58 1200 1189 1257 822 1143 1165 792 30 124 5 83 58 139 18 76 13 421 424  
CCSD(T) 49 157 84 83 1668 978 816 988 806 750 713 72 1229 1589 1600 955 1492 1390 895 43 401 5 89 131 209 18 69 13 423 422  
CCSD(T)=FULL 49 65 65 61 1576 62 71 79 65 60 659 59 1233 1307 1306 943 1241 1164 879 45 205 5 90 129 210 18 74 13 419 421  
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 cc-pV(Q+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ cc-pCVQZ aug-cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 2224 1836 2236 1844 2241 2248 157 1 2404
ROHF 39 27 39 27 39 39 83   254
density functional LSDA 64 58 65 59 65 67 158 1 105
BLYP 62 55 63 56 62 64 157 1 669
B1B95 741 685 87 79 86 88 158 1 668
B3LYP 2233 1828 2241 1835 2239 2241 158 1 2397
B3LYPultrafine 62 56 63 59 72 65 158 1 669
B3PW91 62 55 63 56 63 65 157 1 669
mPW1PW91 62 55 63 56 63 65 157 1 669
M06-2X 61 55 62 56 62 64 158 1 668
PBEPBE 64 56 65 57 65 67 158 2 2397
PBEPBEultrafine 61 55 62 56 62 64 157 1 669
PBE1PBE 61 55 62 56 62 64 158 1 668
HSEh1PBE 61 55 62 56 62 64 158 1 669
TPSSh             158 1 669
wB97X-D 921 684 926 688 922 926 158 1 669
B97D3             157 1 669
Moller Plesset perturbation MP2 2229 1828 2228 1832 2241 2238 156 1 2393
MP2=FULL 65 56 66 57 66 68 157 1 664
ROMP2 43 20 44 20 43 45 74   247
MP3 59 55 60 56 59 60 155 1 458
MP3=FULL             148 1 426
MP4 62 55 63 56 62 63 152 1 371
MP4=FULL 58 55 58 55 59 60 151 1 436
B2PLYP 37 33 37 33 37 37 158 1 665
B2PLYP=FULL 6 6 6 6 6 6 158 1 667
B2PLYP=FULLultrafine             105   614
Configuration interaction CID 62 55 63 56 62 63 154 1 628
CISD 62 55 63 56 62 63 157 1 628
Quadratic configuration interaction QCISD 62 55 63 56 62 63 157 1 630
QCISD(T) 62 55 63 56 62 63 155 1 629
QCISD(T)=FULL             155 1 607
QCISD(TQ) 45 42 45 42 45 44     122
QCISD(TQ)=FULL                 105
Coupled Cluster CCD 62 55 63 56 62 63 157 1 627
CCSD 62 55 63 56 62 63 157 1 633
CCSD=FULL 58 55 58 55 59 60 157 1 626
CCSD(T) 62 55 63 56 62 63 153 2 623
CCSD(T)=FULL 61 55 62 56 61 63 157 1 623

Single point energy calculations (select basis sets)
6-31G* 6-311G* 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*     1 406 583 670 316 230 393
MP2FC// B3LYP/6-31G* 3     353 644 725 270 189 216
MP2FC// MP2FC/6-31G*       324 365 442 649 1189 251
MP4// HF/6-31G*       392 240 384 16 15 214
MP4// B3LYP/6-31G*       20 384 383 15 15 214
MP4// MP2/6-31G*       324 54 382 15 15 211
Coupled Cluster CCSD// HF/6-31G*       214 376 309 186 156 168
CCSD(T)// HF/6-31G*   1 1 225 430 366 233 206 185
CCSD// B3LYP/6-31G*       327 260 181 132 16 93
CCSD(T)// B3LYP/6-31G* 8     353 269 657 138 19 98
CCSD(T)//B3LYP/6-31G(2df,p)           476     286
CCSD// MP2FC/6-31G* 1     324 270 292 348 1116 163
CCSD(T)// MP2FC/6-31G* 1     349 273 284 370 1168 157

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 127
PM3 123
PM6 14
molecular mechanics AMBER 1
DREIDING 29
UFF 2

Methods with standard basis sets
3-21G 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-31G(2df,p) 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ aug-cc-pCVTZ Sadlej_pVTZ daug-cc-pVTZ
hartree fock HF 132 1 199 1 143 1   1 9 144 2 14 1   1      
ROHF 3   4   3         2                
density functional BLYP     1                              
B1B95 2   2   1         1   1            
B3LYP 119 1 175   134 1 1 2 4 128 2 15 1   1   1  
PBEPBE     4   2 1   1   3                
PBEPBEultrafine 1   2   1         2   2   1        
TPSSh     1             1                
wB97X-D 2   46   2     1   49   11   1 1   1 1
B97D3     16         1   17 1 6 1 1 1      
3-21G 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-31G(2df,p) 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ aug-cc-pCVTZ Sadlej_pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 116   172   130   1 2 5 126   27     1   2 1
MP2=FULL     10   6     1   10   8 5 2 3 6 1 2
B2PLYP     1             2   49            
B2PLYP=FULL                           1        
B2PLYP=FULLultrafine                       3 1 4   1    
3-21G 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-31G(2df,p) 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ aug-cc-pCVTZ Sadlej_pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD     1   1                          
QCISD(T)     1   1                          
Coupled Cluster CCD     5   3         2   2            
CCSD     48   3   1     46   15         2 1
CCSD=FULL                   1   2 3   1   1  
CCSD(T)     6   1         2                
3-21G 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-31G(2df,p) 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ aug-cc-pCVTZ Sadlej_pVTZ daug-cc-pVTZ

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
3-21G 6-31G* 6-31+G** 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 8 10 11 10 10 10 9 5
3-21G 6-31G* 6-31+G** 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
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
3-21G 6-31G* 6-31+G** 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ

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
composite G1 937
G2MP2 937
G2 922
G3 872
G3B3 913
G3MP2 620
G4 661
CBS-Q 898

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 cc-pV(Q+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ cc-pCVQZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 747 755 755 740 1077 747 746 748 744 745 180 16 711 737 740 622 731 729 611 7 175 1 14 14 28 2 8 128 669
ROHF 123 370 367 359 404 362 362 363 361 122 122 10 222 353 353 335 347 348 325 5 31 1 10 7 17 2 5 90 90
density functional LSDA 576 560 592 587 604 606 601 601 604 599 54 13 220 595 595 230 593 525 221 6 105 1 14 10 23 2 8 13 13
BLYP 739 751 751 741 1187 740 740 740 736 741 178 13 353 733 734 13 266 281 13 6 127 1 14 10 23 2 8 128 128
B1B95 719 457 723 712 713 713 695 710 703 707 180 12 354 710 702 319 650 647 288 6 108 1 14 14 27 2 8 128 128
B3LYP 741 755 753 744 749 744 746 746 742 758 180 16 711 734 736 619 730 743 609 7 175 1 15 15 29 2 8 128 128
B3LYPultrafine 13 302 17 17 742 294 294 297 17 171 182 16 297 342 342 13 337 649 13 5 19 1 13 10 23 2 8 128 128
B3PW91 741 754 752 741 744 743 741 746 742 742 179 13 354 734 733 13 266 265 13 6 127 1 14 10 23 2 8 128 128
mPW1PW91 743 754 753 746 747 746 744 748 744 744 179 13 355 737 736 13 388 386 16 6 128 1 14 10 23 2 8 128 128
M06-2X 366 367 794 358 635 358 358 361 358 358 698 13 354 355 355 13 354 353 13 6 20 1 14 10 23 2 8 128 127
PBEPBE 741 753 752 743 745 743 743 747 743 743 180 16 354 733 736 326 403 400 318 6 129 1 15 14 27 2 8 128 128
PBEPBEultrafine 13 301 13 13 342 290 293 293 13 167 179 16 297 338 338 13 337 339 13 5 19 1 13 10 23 2 8 128 128
PBE1PBE 359 286 358 351 681 351 351 354 351 351 179 13 351 348 348 13 347 346 13 5 19 1 13 10 23 2 8 128 128
HSEh1PBE 365 631 364 357 661 357 641 360 357 357 179 13 354 354 619 13 353 352 13 6 20 1 14 10 23 2 8 128 128
TPSSh 244 298 296 290 683 290 683 293 237 653 166   286 288 678 211 287 287 208 5 19 1 13 10 23 2 8 128 128
wB97X-D 257 257 707 250 700 250 699 253 699 250 166   700 699 695 216 249 692 212 5 16 1 9 10 17 2 7 128 128
B97D3 208 667 206 201 657 201 657 204 657 201 696   653 201 653 187 201 650 187 5 12 1 7 10 13 2 6 128 643
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 cc-pV(Q+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ cc-pCVQZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 730 755 749 743 1190 743 744 1179 741 738 180 16 714 732 720 515 732 673 464 7 171 1 14 16 30 2 8 127 127
MP2=FULL 727 754 750 740 745 743 744 745 739 737 179 13 355 733 717 512 448 646 463 7 171 1 14 16 30 2 8 128 128
PMP2         1   1                                            
ROMP2 302 219 320 314 320 319 318 321 317 316 112 4 189 311 307 90 307 100 78 3 28 1 9 7 17 2 6 86 84
MP3 10 11 11 11 718 11 664 13 11 11 152 11 272 271 271 11 11 11 11 5 20 1 13 10 22 2 8 102 102
MP3=FULL   222 220 219 655 219 641 223 219 219 136   256 253 254   218 214   5 19 1 13 10 23 2 8 95 96
MP4 12 715 12 12 713 11 11 14 711 13 151 11 313 312 595 11 310 323 11 6 22 1 14 10 22 2 8 99 100
MP4=FULL 11 319 13 13 316 13 13 15 316 13 152 13 13 313 312 13 312 305 13 5 19 1 13 10 22 2 8 99 99
B2PLYP 302 303 301 295 571 295 298 298 293 295 167 1 295 293 622 1 293 293 1 5 19 1 13 10 23 2 8 128 127
B2PLYP=FULL 298 301 297 291 293 291 293 294 291 291 165   291 289 289   289 287   5 19 1 13 10 23 2 8 128 128
B2PLYP=FULLultrafine 261 262 262 261 780 261 261 261 261 261 179   261 780 778   261 781   5 16 1 9 10 18 2 8 129 129
Configuration interaction CID 12 742 739 730 735 11 13 735 13 13 175 11 11 165 168 11 11 11 11 6 23 1 14 10 23 2 8 124 126
CISD 12 733 737 724 734 11 13 734 13 13 175 11 11 166 168 11 11 11 11 6 23 1 14 10 23 2 8 125 126
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 cc-pV(Q+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ cc-pCVQZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD 12 740 740 734 736 737 735 737 731 723 177 11 351 700 685 11 384 378 11 7 115 1 14 15 28 2 8 127 128
QCISD(T) 12 14 12 12 729 15 15 270 13 13 177 11 350 692 680 11 635 594 11 6 107 1 13 10 23 2 8 124 125
QCISD(T)=FULL         284   280 3     165     277 278 246 281 278 241 5 16 1 9 11 20 2 7 119 121
QCISD(TQ) 3 5 5 5 139 5 135 5 5 5 69 4 5 131 131 120 139 135 110   1   2   3     29 30
QCISD(TQ)=FULL         139   126       65     122 120 115 138 136 105   1   2   3     24 26
Coupled Cluster CCD 12 745 742 738 740 739 740 741 733 723 177 11 348 700 683 15 685 638 15 7 116 1 15 11 24 2 8 126 127
CCSD 5 14 12 12 696 151 150 155 148 280 178 11 338 389 386 284 338 331 277 6 20 1 13 10 23 2 8 127 128
CCSD=FULL 9 13 13 13 336 13 13 15 13 278 176 13 337 334 334 285 335 329 274 5 19 1 13 10 23 2 8 125 126
CCSD(T) 7 19 12 12 540 266 220 268 215 210 178 15 349 698 694 425 693 655 381 6 132 1 13 15 29 2 8 125 126
CCSD(T)=FULL 8 12 12 12 693 12 15 14 12 12 177 12 347 401 409 416 400 393 374 6 30 1 12 15 28 2 8 125 126
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 cc-pV(Q+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ cc-pCVQZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ

Geometry Optimizations Barriers to Internal Rotation Transition States Ions Total Count

Total number of calculations completed: 994839

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.