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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 894
PM3 1852
PM6 517
MNDOd 472
composite G1 1909
G2MP2 1909
G2 1919
G3 1920
G3B3 2067
G3MP2 1167
G4 1992
CBS-Q 1813
Group additivity gaw 58
molecular mechanics DREIDING 21
MM3 446

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 daug-cc-pVQZ Sadlej_pVTZ
hartree fock HF 2090 2137 2111 2080 2193 2082 2115 2101 2075 2072 1082 82 2150 2036 2019 1212 1960 1948 1142 45 800 4 74 112 167 17 37 294 2148 1 60
ROHF 169 636 621 586 657 627 629 629 584 172 205 27 411 604 603 495 543 539 484 17 121 2 33 26 58 10 19 121 121    
density functional LSDA 1540 1484 1566 1546 1660 1666 1661 1668 1664 1651 212 60 776 1616 1612 256 1577 1107 248 42 493 4 69 58 110 16 34 37 37    
BLYP 2039 2106 1971 2076 2230 2075 2075 1958 2059 2056 500 60 1120 2011 1999 57 1162 758 57 43 622 4 69 58 111 16 34 294 293    
B1B95 2059 1338 2082 2058 2032 2052 2038 2064 2048 2026 501 58 1127 2016 2009 363 1879 1564 335 43 658 4 74 91 142 16 35 294 293    
B3LYP 2084 2130 2110 2085 2113 2086 2113 2104 2079 2141 954 81 2152 2039 2023 1159 1958 2061 1138 45 811 4 77 110 166 18 36 294 294   61
B3LYPultrafine 64 905 73 70 2021 867 1008 882 72 447 505 79 901 1059 1288 57 1029 1995 57 28 93 4 61 50 104 9 35 294 294    
B3PW91 2048 2109 2101 2075 2064 2072 2075 2087 2069 2051 501 60 1123 2014 2011 57 1162 809 57 43 639 4 70 58 112 16 35 294 294    
mPW1PW91 2087 2105 2102 2075 2068 2068 2072 2092 2069 2056 501 60 1122 2009 2030 57 1566 1120 61 43 663 4 70 58 111 16 35 294 293    
M06-2X 1180 1184 2295 1160 2027 1157 1156 1173 1160 1247 495 60 1126 1145 1236 56 1095 1165 57 38 111 4 71 57 111 16 35 294 293    
PBEPBE 2051 2113 2106 2074 2078 2073 2079 2093 2072 2060 981 81 1124 1999 2023 363 1607 1344 356 43 689 4 74 84 138 16 35 294 294   61
PBEPBEultrafine 62 903 64 61 1585 861 877 875 63 439 495 79 901 1058 1058 57 1028 1027 57 28 92 4 61 50 103 9 35 294 294    
PBE1PBE 1126 823 1127 1106 2057 1103 1103 1117 1105 1103 495 60 1101 1092 1093 57 1060 1046 57 28 97 4 65 56 109 16 35 294 294    
HSEh1PBE 1179 2045 1181 1159 1992 1156 2017 1171 1160 1157 495 60 1126 1144 2002 57 1093 1073 57 39 110 4 70 58 111 16 36 294 294    
TPSSh 640 920 917 899 2113 896 2112 907 622 2040 460   876 888 2095 474 872 866 468 25 88 4 61 50 102 17 35 294 294    
wB97X-D 686 688 2269 668 2242 665 2240 676 2242 665 460   2241 2236 2224 492 652 2198 485 25 59 3 32 43 65 16 26 294 294    
B97D3 549 2176 550 533 2145 530 2145 541 2148 530 2254   2141 525 2128 428 519 2100 420 23 48 3 25 42 55 15 21 294 294    
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 daug-cc-pVQZ Sadlej_pVTZ
Moller Plesset perturbation MP2 2033 2132 2099 2076 2223 2074 2106 2199 2073 2057 498 80 2149 2028 1918 975 1718 1612 909 45 684 4 73 131 186 17 36 291 289 1 60
MP2=FULL 1656 1891 1743 1718 2087 1937 1940 2090 2068 1707 496 60 1126 1793 1751 976 1322 1334 883 44 508 4 73 131 185 17 38 292 292   60
PMP2         105   105                                                
ROMP2 486 328 511 506 513 512 511 514 512 508 187 21 382 493 488 101 486 110 92 12 61 2 34 24 52 10 20 116 115    
MP3 55 60 60 59 1998 59 2123 71 61 59 462 58 869 862 862 55 59 60 54 36 110 4 67 65 116 16 35 255 255    
MP3=FULL 1 644 638 625 2090 623 2027 633 628 625 412   834 824 824   607 579   25 87 4 60 50 101 16 34 250 250    
MP4 94 1622 84 73 1718 68 69 208 1492 96 463 58 1011 1010 1373 55 966 917 55 42 116 4 67 66 122 16 37 252 253    
MP4=FULL 54 1043 60 60 1029 61 61 70 1021 61 457 59 57 1012 995 56 971 913 56 26 93 4 60 55 110 16 37 252 252    
B2PLYP 919 927 924 903 1813 900 932 914 904 1001 473 33 898 892 1872 33 873 967 33 32 91 4 61 52 106 16 35 292 288    
B2PLYP=FULL 907 953 907 889 930 887 927 896 889 885 459 6 886 879 879 5 861 854 5 25 81 4 56 50 104 16 35 292 292    
B2PLYP=FULLultrafine 699 704 701 684 1110 681 681 692 684 680 460   680 675 676   668 666   25 60 4 31 38 62 9 27 294 294    
Configuration interaction CID 77 1678 1646 1621 1911 76 76 1693 116 94 470 58 56 421 448 55 60 61 54 28 133 4 63 55 108 16 34 262 263    
CID=FULL         1                               1   1   2            
CISD 78 1751 1644 1611 1898 235 76 1631 115 93 470 58 56 423 449 55 60 61 54 28 133 4 64 55 108 16 33 262 263    
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 daug-cc-pVQZ Sadlej_pVTZ
Quadratic configuration interaction QCISD 139 1949 1674 1669 1920 1865 1827 1829 1750 1615 472 58 1103 1658 1571 56 1117 1162 55 45 377 4 71 83 140 16 36 263 263    
QCISD(T) 61 95 83 80 1648 124 145 809 111 80 471 58 1073 1418 1399 55 1253 1165 55 34 242 4 67 59 113 16 35 263 263    
QCISD(T)=FULL 1       798   792 10 2   420   1 783 785 555 767 727 536 25 63 4 36 50 87 16 29 260 259    
QCISD(TQ) 37 43 42 42 392 43 380 42 45 45 190 40 39 365 363 321 377 366 282 2 7   8 3 14     63 64    
QCISD(TQ)=FULL         369   337       152     330 319 285 360 350 234   7   7 2 10     54 56    
Coupled Cluster CCD 144 1721 1671 1672 1934 1677 1664 1737 1555 1541 470 58 1094 1650 1464 63 1365 1284 62 45 290 4 77 88 142 16 37 262 263    
CCSD 44 91 81 79 1689 403 420 491 394 881 472 58 1031 1179 1260 694 982 1031 670 33 150 4 69 66 125 17 37 263 264    
CCSD=FULL 49 60 60 60 1137 60 61 71 62 864 466 58 1026 1019 1115 690 974 1027 661 27 97 4 64 55 111 17 39 260 263    
CCSD(T) 49 157 84 83 1554 807 632 809 614 550 531 72 1063 1453 1472 833 1355 1256 774 40 378 4 71 130 189 17 36 262 262    
CCSD(T)=FULL 49 65 65 61 1435 62 71 77 63 60 467 59 1069 1161 1159 818 1091 1018 758 43 181 4 72 128 189 17 41 260 262    
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 daug-cc-pVQZ Sadlej_pVTZ

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 2089 1760 2100 1769 2106 2112 64 1 2277
ROHF 39 27 39 27 39 39 38   170
density functional LSDA 64 58 65 59 65 67 64 1 102
BLYP 62 55 63 56 62 64 64 1 429
B1B95 744 688 87 79 86 88 64 1 429
B3LYP 2100 1752 2107 1760 2105 2107 64 1 2271
B3LYPultrafine 62 56 63 59 72 65 64 1 429
B3PW91 62 55 63 56 63 65 64 1 429
mPW1PW91 62 55 63 56 63 65 64 1 429
M06-2X 61 55 62 56 62 64 64 1 429
PBEPBE 64 56 65 57 65 67 64 2 2270
PBEPBEultrafine 61 55 62 56 62 64 63 1 429
PBE1PBE 61 55 62 56 62 64 64 1 429
HSEh1PBE 61 55 62 56 62 64 64 1 429
TPSSh             64 1 429
wB97X-D 686 545 690 549 686 690 64 1 429
B97D3             64 1 430
Moller Plesset perturbation MP2 2097 1753 2096 1758 2109 2106 64 1 2268
MP2=FULL 65 56 66 57 66 68 64 1 426
ROMP2 43 20 44 20 43 45 37   166
MP3 59 55 60 56 59 60 63 1 382
MP3=FULL             63 1 377
MP4 62 55 63 56 62 63 64 1 327
MP4=FULL 58 55 58 55 59 60 64 1 378
B2PLYP 37 33 37 33 37 37 64 1 427
B2PLYP=FULL 6 6 6 6 6 6 64 1 427
B2PLYP=FULLultrafine             64 1 429
Configuration interaction CID 62 55 63 56 62 63 64 1 391
CISD 62 55 63 56 62 63 64 1 391
Quadratic configuration interaction QCISD 62 55 63 56 62 63 64 1 391
QCISD(T) 62 55 63 56 62 63 63 1 392
QCISD(T)=FULL             64 1 388
QCISD(TQ) 45 42 45 42 45 44     120
QCISD(TQ)=FULL                 103
Coupled Cluster CCD 62 55 63 56 62 63 64 1 391
CCSD 62 55 63 56 62 63 64 1 392
CCSD=FULL 58 55 58 55 59 60 64 1 389
CCSD(T) 62 55 63 56 62 63 64 2 389
CCSD(T)=FULL 61 55 62 56 61 63 64 1 390

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*     1 403 585 672 316 230 394
MP2FC// B3LYP/6-31G* 3     353 646 725 269 188 216
MP2FC// MP2FC/6-31G*       325 365 443 651 1191 252
MP4// HF/6-31G*       392 241 384 16 15 214
MP4// B3LYP/6-31G*       20 384 383 15 15 214
MP4// MP2/6-31G*       325 54 382 15 15 211
Coupled Cluster CCSD// HF/6-31G*       214 377 310 186 156 169
CCSD(T)// HF/6-31G*   1 1 225 431 367 233 206 186
CCSD// B3LYP/6-31G*       327 260 181 132 16 93
CCSD(T)// B3LYP/6-31G* 8     353 268 657 137 19 98
CCSD(T)//B3LYP/6-31G(2df,p)           477     287
CCSD// MP2FC/6-31G* 1     325 270 292 348 1118 163
CCSD(T)// MP2FC/6-31G* 1     344 273 284 370 1170 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 132
PM3 129
PM6 13
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 daug-cc-pVTZ
hartree fock HF 137 1 180 1 147 1   1 9 135 2 13 1   1  
ROHF 3   4   3         2            
density functional BLYP     1                          
B1B95 2   2   1         1            
B3LYP 124 1 173   139 1 1 1 4 121 2 10     1  
PBEPBE     4   2 1   1   3            
PBEPBEultrafine 1   2   1         2   2   1    
TPSSh     1             1            
wB97X-D 2   20   2         20   5   1 1  
B97D3     11             12 1 4 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 daug-cc-pVTZ
Moller Plesset perturbation MP2 121   168   134   1 1 5 97   14        
MP2=FULL     10   6     1   8   5 2 1 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 daug-cc-pVTZ
Quadratic configuration interaction QCISD     1   1                      
QCISD(T)     1   1                      
Coupled Cluster CCD     5   3         2   2        
CCSD     30   3   1     26   7       1
CCSD=FULL                       1 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 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 689
G2MP2 689
G2 687
G3 649
G3B3 696
G3MP2 422
G4 628
CBS-Q 671

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 709 717 717 706 1044 712 712 714 710 711 146 16 679 703 706 588 697 695 577 7 173 1 13 14 26 2 5 92 633
ROHF 123 342 339 335 380 338 338 339 337 122 98 10 198 329 329 311 323 324 301 5 29 1 9 7 15 2 3 64 64
density functional LSDA 573 558 589 584 602 604 599 599 602 597 54 13 219 593 593 230 591 523 221 6 103 1 13 10 21 2 5 13 13
BLYP 701 713 713 707 1153 706 706 706 702 707 144 13 319 699 700 13 232 247 13 6 125 1 13 10 21 2 5 92 92
B1B95 681 418 685 678 679 679 661 676 669 673 147 12 320 676 668 319 617 613 288 6 106 1 13 14 25 2 5 92 92
B3LYP 703 717 715 710 715 710 712 712 708 725 146 16 679 700 702 585 696 709 575 7 173 1 14 15 27 2 5 92 92
B3LYPultrafine 13 264 17 17 708 260 260 263 17 136 148 16 263 308 308 13 303 616 13 5 17 1 12 10 21 2 5 92 92
B3PW91 703 716 714 707 710 709 707 712 708 708 145 13 320 700 699 13 232 231 13 6 125 1 13 10 21 2 5 92 92
mPW1PW91 705 716 715 712 713 712 710 714 710 710 145 13 321 703 702 13 354 352 16 6 126 1 13 10 21 2 5 92 92
M06-2X 328 329 756 324 601 324 324 327 324 324 145 13 320 321 321 13 320 319 13 6 18 1 13 10 21 2 5 92 91
PBEPBE 703 715 714 709 711 709 709 713 709 709 146 16 320 699 702 326 369 366 318 6 127 1 14 14 25 2 5 92 92
PBEPBEultrafine 13 263 13 13 308 256 259 259 13 132 145 16 263 304 304 13 303 305 13 5 17 1 12 10 21 2 5 92 92
PBE1PBE 321 247 320 317 649 317 317 320 317 317 145 13 317 314 314 13 313 312 13 5 17 1 12 10 21 2 5 92 92
HSEh1PBE 327 593 326 323 627 323 607 326 323 323 145 13 320 320 585 13 319 318 13 6 18 1 13 10 21 2 5 92 92
TPSSh 206 260 258 256 651 256 651 259 203 619 132   252 254 646 177 253 253 174 5 17 1 12 10 21 2 5 92 92
wB97X-D 219 219 669 216 666 216 665 219 665 216 132   666 665 661 183 215 658 179 5 14 1 8 10 15 2 4 92 92
B97D3 170 629 168 167 623 167 623 170 623 167 662   619 167 619 154 167 616 154 5 10 1 6 10 11 2 3 92 92
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 692 717 711 709 1156 709 710 1145 707 704 146 16 682 698 686 481 698 639 433 7 169 1 13 16 28 2 5 91 92
MP2=FULL 689 716 712 706 711 709 710 711 705 703 145 13 321 699 683 478 414 612 432 7 169 1 13 16 28 2 5 92 92
PMP2         1   1                                            
ROMP2 276 192 294 291 297 296 295 298 294 293 89 4 166 288 284 90 284 100 78 3 26 1 8 7 15 2 4 61 59
MP3 10 11 11 11 701 11 654 13 11 11 142 11 262 261 261 11 11 11 11 5 18 1 12 10 20 2 5 91 91
MP3=FULL   215 213 212 648 212 634 216 212 212 129   249 246 247   211 207   5 17 1 12 10 21 2 5 88 89
MP4 12 699 12 12 697 11 11 14 696 13 142 11 304 303 585 11 301 314 11 6 20 1 13 10 20 2 5 89 90
MP4=FULL 11 310 13 13 307 13 13 15 307 13 143 13 13 304 303 13 303 296 13 5 17 1 12 10 20 2 5 89 89
B2PLYP 264 265 263 261 537 261 264 264 259 261 133 1 261 259 589 1 259 258 1 5 17 1 12 10 21 2 5 92 92
B2PLYP=FULL 260 263 259 257 259 257 259 260 257 257 131   257 255 255   255 253   5 17 1 12 10 21 2 5 92 92
B2PLYP=FULLultrafine 219 220 218 217 217 217 217 220 217 217 132   217 216 216   216 216   5 14 1 8 10 15 2 4 92 92
Configuration interaction CID 12 706 703 698 703 11 13 703 13 13 142 11 11 131 134 11 11 11 11 6 21 1 13 10 21 2 5 90 91
CISD 12 697 701 692 702 11 13 702 13 13 142 11 11 132 134 11 11 11 11 6 21 1 13 10 21 2 5 90 91
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 12 703 703 701 703 704 702 704 698 690 143 11 318 667 652 11 351 345 11 7 113 1 13 15 26 2 5 91 92
QCISD(T) 12 13 12 12 696 14 14 236 13 13 143 11 317 659 647 11 602 561 11 6 105 1 12 10 21 2 5 91 92
QCISD(T)=FULL         251   249 3     132     246 247 213 248 245 208 5 14 1 8 11 18 2 4 89 90
QCISD(TQ) 3 5 5 5 138 5 134 5 5 5 67 4 5 130 130 119 138 134 109   1   2   3     29 30
QCISD(TQ)=FULL         138   125       63     121 119 114 137 135 104   1   2   3     24 26
Coupled Cluster CCD 12 708 706 706 707 706 707 709 700 690 143 11 315 668 651 15 652 605 15 7 114 1 14 11 22 2 5 90 91
CCSD 5 13 12 12 663 115 114 119 112 246 144 11 305 356 353 251 304 298 244 6 18 1 12 10 21 2 5 91 92
CCSD=FULL 9 13 13 13 304 13 13 15 13 245 143 13 305 302 302 253 303 297 242 5 17 1 12 10 21 2 5 90 91
CCSD(T) 7 18 12 12 507 232 187 235 181 176 144 15 316 666 662 393 660 622 350 6 130 1 12 15 27 2 5 90 91
CCSD(T)=FULL 8 12 12 12 661 12 15 14 12 12 144 12 315 369 377 384 368 361 344 6 28 1 11 15 26 2 5 90 91
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: 883647

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.