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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 1527
PM3 2075
PM6 1903
MNDOd 475
composite G1 1759
G2MP2 1759
G2 1768
G3 1746
G3B3 1922
G3MP2 1167
G4 1850
CBS-Q 1648
Group additivity gaw 58
molecular mechanics DREIDING 37
MM3 449

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 Def2TZVPP 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 daug-cc-pVQZ Sadlej_pVTZ
hartree fock HF 1910 1961 1939 1920 2042 1924 1957 1932 1908 1911 869 82 1993 2136 1878 1861 1063 1803 1790 966 40 784 3 62 96 139 2 24 38 38 1 60
ROHF 169 559 547 507 589 555 557 555 505 172 95 27 307 43 531 529 411 462 458 399 16 108 2 30 17 43 1 13 17 17    
density functional LSDA 1495 1427 1513 1501 1617 1615 1610 1615 1611 1600 171 60 724 64 1565 1563 253 1529 1060 244 36 466 3 56 38 78 1 21 34 34    
BLYP 1849 1929 1794 1917 2081 1917 1916 1785 1891 1893 201 60 840 92 1849 1835 57 940 473 57 38 595 3 56 39 80 1 22 38 38    
B1B95 1872 1068 1904 1895 1867 1891 1873 1891 1877 1853 201 58 847 92 1854 1848 360 1711 1369 333 38 633 3 62 72 112 1 22 37 36    
B3LYP 1902 1953 1936 1925 1954 1926 1954 1936 1913 1987 724 81 1996 2129 1879 1869 987 1800 1909 961 40 796 3 65 92 137 1 23 38 38   61
B3LYPultrafine 63 601 73 70 1849 579 749 583 70 158 205 79 615 92 780 1048 57 754 1835 57 21 64 3 48 35 77 1 22 38 38    
B3PW91 1859 1933 1929 1917 1906 1916 1920 1920 1903 1889 201 60 843 92 1855 1851 57 941 556 57 38 612 3 57 39 81 1 22 38 38    
mPW1PW91 1907 1929 1930 1915 1910 1911 1915 1924 1902 1894 201 60 842 92 1849 1871 57 1361 859 61 38 636 3 57 39 80 1 22 38 38    
M06-2X 883 886 2145 879 1855 877 877 882 878 996 194 60 846 92 867 986 56 821 920 57 32 82 3 58 38 80 1 22 38 37    
PBEPBE 1862 1937 1932 1915 1919 1913 1921 1922 1902 1898 752 81 844 2130 1837 1863 362 1411 1131 355 39 666 3 61 66 108 1 22 38 38   61
PBEPBEultrafine 61 598 64 61 1371 574 591 577 61 149 194 79 615 92 780 779 57 754 753 57 21 63 3 48 35 76 1 22 38 38    
PBE1PBE 829 497 832 825 1892 823 823 826 823 823 194 60 821 92 814 814 57 785 771 57 21 68 3 52 36 77 1 22 38 38    
HSEh1PBE 882 1856 886 878 1817 876 1844 880 878 877 194 60 846 92 866 1831 57 819 800 57 33 81 3 57 39 80 1 23 38 38    
TPSSh 309 607 607 603 1959 601 1958 601 305 1890 137   577 92 595 1942 203 581 575 199 18 59 3 48 30 70 1 22 38 38    
wB97X-D 360 360 2116 357 2103 355 2102 355 2102 355 137   2103 92 2099 2087 230 346 2063 225 18 30 2 20 23 34 1 13 38 38    
B97D3 213 2019 215 212 2003 210 2004 210 2004 210 2129   2005 92 206 1987 152 203 1963 150 16 17 1 13 22 23   9 37 37    
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 Def2TZVPP 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 daug-cc-pVQZ Sadlej_pVTZ
Moller Plesset perturbation MP2 1841 1958 1927 1916 2075 1918 1949 2041 1906 1897 202 80 1995 2130 1873 1759 776 1555 1434 713 40 667 3 61 121 165 2 24 36 37 1 60
MP2=FULL 1417 1705 1524 1512 1931 1778 1777 1920 1900 1515 198 60 849 91 1623 1575 772 1101 1124 669 39 490 3 61 121 164 2 26 37 37   60
PMP2         105   105                                                  
ROMP2 422 225 436 434 440 440 439 440 438 434 80 21 282 42 419 415 103 411 112 94 11 48 2 30 15 37 1 13 18 18    
MP3 53 60 60 59 1836 59 1976 61 59 59 192 58 607 92 602 601 55 59 60 54 30 81 3 54 45 84 1 22 38 38    
MP3=FULL   357 357 354 1944 354 1878 354 355 354 136   569 91 563 561   340 313   18 58 3 47 30 69 1 22 37 38    
MP4 92 1419 85 74 1554 68 69 198 1281 96 196 58 755 91 754 1180 55 715 677 55 37 88 3 54 47 92 1 24 37 37    
MP4=FULL 52 769 60 60 770 61 61 61 762 61 190 59 57 91 756 739 56 719 666 56 19 64 3 47 35 79 1 24 37 37    
B2PLYP 608 611 611 607 1634 605 645 605 618 740 164 30 602 92 599 1708 30 585 713 30 25 62 3 48 32 74 1 22 37 37    
B2PLYP=FULL 595 649 596 592 644 591 643 590 592 590 141 5 591 92 585 585 5 571 565 5 18 52 3 43 30 72 1 22 38 38    
B2PLYP=FULLultrafine 376 379 379 376 854 374 374 374 375 373 137   373 92 369 370   365 363   18 30 3 19 23 36 1 14 38 38    
Configuration interaction CID 75 1464 1430 1419 1755 75 75 1496 112 93 195 58 56 91 160 189 55 59 60 54 21 104 3 50 35 76 1 22 37 38    
CID=FULL         1                                 1   1   2            
CISD 76 1559 1429 1411 1741 234 75 1421 111 92 195 58 56 91 160 189 55 59 60 54 22 104 3 51 35 76 1 22 37 38    
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 Def2TZVPP 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 daug-cc-pVQZ Sadlej_pVTZ
Quadratic configuration interaction QCISD 137 1774 1465 1476 1759 1708 1664 1655 1572 1425 197 58 840 91 1492 1396 56 870 938 55 40 351 3 58 64 109 1 23 36 36    
QCISD(T) 59 95 83 80 1477 124 145 554 108 80 198 58 810 91 1208 1191 55 1028 935 55 27 214 3 54 40 83 1 23 37 37    
QCISD(T)=FULL         521   517 1     134   1 91 509 512 327 496 460 315 18 35 3 24 30 58 1 16 37 37    
QCISD(TQ) 34 41 40 40 313 41 304 40 42 42 104 37 37 45 292 290 250 300 290 223 2 6   7 3 13     3 4    
QCISD(TQ)=FULL         290   270       71     37 264 254 217 284 276 175   6   6 2 9     3 3    
Coupled Cluster CCD 142 1513 1460 1478 1777 1488 1475 1549 1343 1334 198 58 830 90 1483 1255 63 1145 1065 62 40 263 3 65 70 113 1 25 36 37    
CCSD 42 90 81 78 1512 164 183 258 146 639 197 58 767 91 937 1042 481 725 797 463 26 122 3 56 46 95 1 25 37 38    
CCSD=FULL 47 60 60 60 899 60 61 61 60 621 191 58 766 91 760 878 476 719 796 450 20 68 3 51 35 80 1 27 37 38    
CCSD(T) 47 156 84 83 1377 577 383 559 354 280 274 71 803 91 1258 1289 644 1161 1057 581 35 352 3 59 119 167 2 24 37 37    
CCSD(T)=FULL 47 65 65 61 1220 62 71 67 61 60 192 59 807 91 922 922 623 853 781 564 38 154 3 60 118 168 2 28 37 37    
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 Def2TZVPP 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 daug-cc-pVQZ Sadlej_pVTZ

Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 38 38 1 60 1912 1622 1919 1629 1927 1933
ROHF 17 17     39 27 39 27 39 39
density functional LSDA 34 34     64 58 65 59 65 67
BLYP 38 38     62 55 63 56 62 64
B1B95 37 36     746 692 87 79 86 88
B3LYP 38 38   61 1923 1613 1928 1620 1927 1928
B3LYPultrafine 38 38     62 56 63 59 72 65
B3PW91 38 38     62 55 63 56 63 65
mPW1PW91 38 38     62 55 63 56 63 65
M06-2X 38 37     61 55 62 56 62 64
PBEPBE 38 38   61 64 56 65 57 65 67
PBEPBEultrafine 38 38     61 55 62 56 62 64
PBE1PBE 38 38     61 55 62 56 62 64
HSEh1PBE 38 38     61 55 62 56 62 64
TPSSh 38 38                
wB97X-D 38 38     359 288 360 289 359 360
B97D3 37 37                
Moller Plesset perturbation MP2 36 37 1 60 1916 1612 1915 1618 1930 1928
MP2=FULL 37 37   60 65 56 66 57 66 68
ROMP2 18 18     43 20 44 20 43 45
MP3 38 38     59 55 60 56 59 60
MP3=FULL 37 38                
MP4 37 37     62 55 63 56 62 63
MP4=FULL 37 37     58 55 58 55 59 60
B2PLYP 37 37     31 30 31 30 31 31
B2PLYP=FULL 38 38     5 5 5 5 5 5
B2PLYP=FULLultrafine 38 38                
Configuration interaction CID 37 38     62 55 63 56 62 63
CISD 37 38     62 55 63 56 62 63
Quadratic configuration interaction QCISD 36 36     62 55 63 56 62 63
QCISD(T) 37 37     62 55 63 56 62 63
QCISD(T)=FULL 37 37                
QCISD(TQ) 3 4     42 39 42 39 42 41
QCISD(TQ)=FULL 3 3                
Coupled Cluster CCD 36 37     62 55 63 56 62 63
CCSD 37 38     62 55 63 56 62 63
CCSD=FULL 37 38     58 55 58 55 59 60
CCSD(T) 37 37     62 55 63 56 62 63
CCSD(T)=FULL 37 37     61 55 62 56 61 63

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*     1 402 586 673 317 230 396
MP2FC// B3LYP/6-31G* 3     353 647 726 269 188 217
MP2FC// MP2FC/6-31G*       326 366 444 652 1194 253
MP4// HF/6-31G*       392 242 384 16 15 215
MP4// B3LYP/6-31G*       20 383 382 15 15 215
MP4// MP2/6-31G*       326 54 382 15 15 212
Coupled Cluster CCSD// HF/6-31G*       215 378 311 187 156 170
CCSD(T)// HF/6-31G*   1 1 224 431 368 233 205 187
CCSD// B3LYP/6-31G*       328 261 182 132 16 94
CCSD(T)// B3LYP/6-31G* 8     352 268 658 137 19 99
CCSD(T)//B3LYP/6-31G(2df,p)           478     288
CCSD// MP2FC/6-31G* 1     326 271 293 349 1121 164
CCSD(T)// MP2FC/6-31G* 1     341 274 285 371 1173 158

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 133
PM3 129
PM6 12
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* 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
hartree fock HF 137 1 165 1 147 1   1 9 121 2 10     1
ROHF 3   4   3         2          
density functional BLYP     1                        
B1B95 2   2   1         1          
B3LYP 125 1 159   139 1 1 1 4 105 2 8     1
PBEPBE     4   2 1   1   3          
PBEPBEultrafine 1   2   1         2   2   1  
TPSSh     1             1          
wB97X-D 2   8   2         8   4   1 1
B97D3     2             2   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
Moller Plesset perturbation MP2 122   155   135   1 1 5 85   12      
MP2=FULL     10   6     1   8   4 2 1 1
B2PLYP 1   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
Quadratic configuration interaction QCISD     1   1                    
QCISD(T)     1   1                    
Coupled Cluster CCD     5   3         2   2      
CCSD     18   3   1     17   6      
CCSD=FULL                         2    
CCSD(T)     6   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

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
semi-empirical AM1 1
PM3 1
PM6 1
composite G1 608
G2MP2 608
G2 605
G3 567
G3B3 624
G3MP2 399
G4 572
CBS-Q 588

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 Def2TZVPP 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 aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 621 629 631 621 985 627 627 626 625 626 58 16 616 604 618 621 509 612 612 498 6 165 1 9 10 20 2 15 15
ROHF 116 282 281 277 322 280 280 279 279 115 38 10 140 21 271 271 257 265 266 248 5 25 1 7 4 11 1 9 9
density functional LSDA 546 523 557 555 573 572 567 568 570 565 50 13 212 26 561 561 216 559 494 207 5 97 1 9 6 15 2 13 13
BLYP 613 625 627 622 1082 621 621 618 617 622 57 13 232 33 614 615 13 147 161 13 5 119 1 9 6 15 2 15 15
B1B95 593 327 599 593 594 594 576 588 584 588 59 12 233 33 591 584 302 532 530 276 5 100 1 9 10 19 2 15 15
B3LYP 615 629 629 625 630 625 627 624 623 641 58 16 617 602 615 617 506 611 623 496 6 166 1 10 11 21 2 15 15
B3LYPultrafine 13 176 17 17 624 175 175 175 17 50 60 16 178 33 222 222 13 217 554 13 4 11 1 8 6 15 2 15 15
B3PW91 615 628 628 622 625 624 622 624 623 623 57 13 233 33 615 614 13 147 146 13 5 119 1 9 6 15 2 15 15
mPW1PW91 616 627 628 626 627 626 624 625 624 624 57 13 233 33 617 616 13 267 265 16 5 120 1 9 6 15 2 15 15
M06-2X 238 239 696 237 535 237 237 237 237 237 57 13 233 33 234 234 13 233 232 13 5 12 1 9 6 15 2 15 14
PBEPBE 615 627 628 624 626 624 624 625 624 624 58 16 233 603 614 617 309 283 280 301 5 121 1 10 10 19 2 15 15
PBEPBEultrafine 13 175 13 13 222 171 174 171 13 46 57 16 178 33 218 218 13 217 219 13 4 11 1 8 6 15 2 15 15
PBE1PBE 231 153 232 230 586 230 230 230 230 230 57 13 230 33 227 227 13 226 225 13 4 11 1 8 6 15 2 15 15
HSEh1PBE 237 521 238 236 540 236 542 236 236 236 57 13 233 33 233 516 13 232 231 13 5 12 1 9 6 15 2 15 15
TPSSh 118 171 171 170 592 170 592 170 118 558 44   166 33 168 587 98 167 167 96 4 11 1 8 6 15 2 15 15
wB97X-D 131 131 608 131 606 131 605 131 605 131 44   606 33 605 601 104 130 598 101 4 9 1 5 6 10 1 15 15
B97D3 80 565 80 80 562 80 562 80 562 80 602   559 34 80 558 73 80 555 73 4 5 1 3 6 6   15 15
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 Def2TZVPP 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 aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 604 628 624 623 1082 623 624 1068 621 618 58 16 620 603 613 601 402 612 553 358 6 162 1 9 12 22 2 14 15
MP2=FULL 601 627 625 620 625 623 624 622 619 617 57 13 233 33 613 597 399 327 531 353 6 162 1 9 12 22 2 15 15
PMP2         1   1                                            
ROMP2 237 138 244 243 248 247 246 247 246 244 32 4 113 21 239 235 88 235 96 78 3 22 1 6 4 11 2 9 8
MP3 10 11 11 11 617 11 595 11 11 11 55 11 177 33 176 176 11 11 11 11 4 12 1 8 6 14 2 15 15
MP3=FULL   130 130 130 590 130 576 130 130 130 44   166 33 164 164   129 125   4 11 1 8 6 15 2 14 15
MP4 12 613 12 12 614 11 11 12 613 13 56 11 219 33 218 501 11 217 229 11 5 14 1 9 6 15 2 14 15
MP4=FULL 11 222 13 13 222 13 13 13 222 13 57 13 13 33 220 218 13 218 211 13 4 11 1 8 6 15 2 14 15
B2PLYP 174 175 175 174 471 174 178 174 174 174 45 1 174 33 172 528 1 172 171 1 4 11 1 8 6 15 2 15 15
B2PLYP=FULL 171 176 172 171 175 171 175 171 171 171 44   171 33 169 169   169 167   4 11 1 8 6 15 2 15 15
B2PLYP=FULLultrafine 132 133 133 133 133 133 133 133 133 133 44   133 33 132 132   132 132   4 9 1 5 6 10 1 15 15
Configuration interaction CID 12 619 618 614 619 11 13 615 13 13 55 11 11 33 47 49 11 11 11 11 5 15 1 9 6 15 2 14 15
CISD 12 610 616 608 618 11 13 614 13 13 55 11 11 33 47 49 11 11 11 11 5 15 1 9 6 15 2 14 15
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 Def2TZVPP 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 aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD 12 615 617 615 618 619 617 617 613 605 55 11 231 33 583 567 11 265 259 11 6 107 1 9 11 20 2 14 15
QCISD(T) 12 13 12 12 611 14 14 148 13 13 55 11 230 33 574 562 11 515 475 11 5 99 1 8 6 15 2 14 15
QCISD(T)=FULL         167   166 1     44     33 163 164 135 163 161 129 4 9 1 5 7 14 1 14 15
QCISD(TQ) 3 5 5 5 103 5 101 5 5 5 30 4 5 18 97 97 89 102 98 82       1   2   1 2
QCISD(TQ)=FULL         102   96       27     15 92 90 82 101 100 74       1   2   1 1
Coupled Cluster CCD 12 620 620 621 622 621 622 620 615 605 55 11 228 32 583 566 15 567 521 15 6 108 1 10 7 16 2 13 14
CCSD 5 13 12 12 577 31 30 31 28 160 56 11 218 33 270 268 171 217 211 164 5 12 1 8 6 15 2 14 15
CCSD=FULL 9 13 13 13 219 13 13 13 13 161 57 13 220 33 217 217 174 218 212 163 4 11 1 8 6 15 2 14 15
CCSD(T) 7 18 12 12 421 148 99 148 93 88 56 15 230 33 582 577 315 575 537 272 5 123 1 8 11 21 2 14 15
CCSD(T)=FULL 8 12 12 12 579 12 15 12 12 12 56 12 229 33 283 291 307 283 275 266 5 22 1 7 11 21 2 14 15
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 Def2TZVPP 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 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: 726597

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.