National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 20August 2019
NIST Standard Reference Database 101
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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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 1602
PM3 2136
PM6 1979
MNDOd 473
composite G1 1827
G2MP2 1827
G2 1836
G3 1819
G3B3 1991
G3MP2 1165
G4 1917
CBS-Q 1721
Group additivity gaw 58
molecular mechanics DREIDING 37
MM3 447

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 1984 2037 2014 1996 2111 1998 2030 2006 1983 1985 969 82 2065 2185 1950 1933 1133 1875 1862 1047 43 788 4 67 109 154 16 31 139 2086 1 60
ROHF 169 596 584 548 622 592 594 592 546 172 150 27 357 99 569 567 454 505 501 443 16 115 2 32 24 51 10 17 66 66    
density functional LSDA 1529 1465 1552 1536 1651 1652 1647 1648 1648 1637 202 60 763 81 1602 1599 256 1564 1096 247 40 476 4 61 54 95 15 28 36 36    
BLYP 1927 2004 1871 1992 2148 1991 1990 1861 1967 1968 338 60 969 230 1923 1909 57 1042 606 57 41 605 4 61 54 96 15 28 139 138    
B1B95 1949 1171 1979 1970 1943 1965 1948 1965 1954 1930 339 58 976 230 1928 1921 361 1786 1457 334 41 641 4 67 87 128 15 29 139 138    
B3LYP 1977 2027 2012 2000 2028 2000 2026 2010 1989 2058 827 81 2067 2179 1952 1940 1066 1874 1978 1042 43 799 4 70 106 152 16 30 139 139   61
B3LYPultrafine 63 737 73 70 1927 714 869 718 70 286 343 79 748 230 909 1157 57 881 1910 57 25 76 4 53 46 89 8 29 139 139    
B3PW91 1937 2009 2004 1992 1981 1990 1994 1994 1979 1964 339 60 972 230 1929 1925 57 1043 674 57 41 622 4 62 54 97 15 29 139 139    
mPW1PW91 1982 2004 2005 1990 1985 1985 1989 1998 1978 1969 339 60 971 230 1923 1944 57 1458 982 61 41 646 4 62 54 96 15 29 139 138    
M06-2X 1011 1016 2205 1009 1935 1006 1006 1011 1007 1114 332 60 975 230 995 1103 56 947 1035 57 35 94 4 63 53 96 15 29 139 138    
PBEPBE 1940 2012 2009 1992 1994 1988 1995 1997 1978 1973 855 81 973 2178 1912 1937 363 1508 1232 356 42 674 4 66 81 124 15 29 139 139   61
PBEPBEultrafine 61 734 64 61 1473 708 726 711 61 277 332 79 748 230 908 907 57 880 880 57 25 75 4 53 46 88 8 29 139 139    
PBE1PBE 957 634 962 955 1968 952 952 955 952 952 332 60 950 230 942 942 57 912 898 57 25 80 4 57 52 94 15 29 139 139    
HSEh1PBE 1010 1938 1016 1008 1899 1005 1925 1009 1007 1006 332 60 975 230 994 1911 57 945 926 57 36 93 4 62 54 96 15 30 139 139    
TPSSh 454 746 746 742 2031 739 2029 739 452 1956 288   716 230 732 2012 330 717 711 325 22 71 4 53 46 87 16 29 139 139    
wB97X-D 502 505 2178 502 2165 499 2163 499 2163 499 288   2164 230 2159 2147 352 488 2122 348 22 41 3 24 39 50 15 20 139 139    
B97D3 359 2081 364 361 2065 358 2065 358 2065 358 2181   2064 231 353 2047 280 349 2022 277 20 29 2 17 38 39 14 15 139 139    
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 1921 2032 2002 1992 2142 1992 2023 2109 1982 1972 337 80 2066 2178 1945 1831 865 1629 1514 803 43 672 4 66 128 173 16 31 137 138 1 60
MP2=FULL 1518 1784 1621 1610 2004 1853 1855 1996 1977 1606 335 60 977 228 1700 1656 863 1206 1223 766 42 496 4 66 128 172 16 33 138 138   60
PMP2         105   105                                                  
ROMP2 432 264 462 459 466 465 464 465 465 462 131 21 328 94 446 441 101 439 110 92 11 55 2 32 22 46 10 17 61 60    
MP3 53 60 60 59 1912 59 2046 61 59 59 316 58 730 208 725 724 55 59 60 54 34 93 4 59 61 101 15 29 125 125    
MP3=FULL   487 486 483 2014 482 1949 481 483 482 265   695 207 688 686   466 439   22 70 4 52 46 86 15 29 123 124    
MP4 92 1504 84 73 1632 68 69 198 1375 96 319 58 874 177 874 1273 55 831 789 55 40 100 4 59 62 107 15 31 123 124    
MP4=FULL 52 890 60 60 892 61 61 61 882 61 313 59 57 205 876 858 56 835 780 56 23 76 4 52 51 95 15 31 123 124    
B2PLYP 743 749 749 745 1717 742 776 742 751 864 307 33 740 229 735 1783 33 719 834 33 29 74 4 53 48 91 15 29 138 137    
B2PLYP=FULL 731 782 735 731 777 729 774 727 729 727 290 6 728 229 722 721 5 706 700 5 22 64 4 48 46 89 15 29 138 138    
B2PLYP=FULLultrafine 517 523 523 520 970 517 517 517 518 516 288   516 230 511 512   506 504   22 42 4 23 34 47 8 21 139 139    
Configuration interaction CID 75 1555 1521 1511 1830 75 75 1579 112 93 319 58 56 207 273 299 55 59 60 54 25 116 4 55 51 93 15 28 124 125    
CID=FULL         1                                 1   1   2            
CISD 76 1641 1520 1502 1816 234 75 1511 111 92 319 58 56 207 273 299 55 59 60 54 26 116 4 56 51 93 15 28 124 125    
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 1850 1552 1564 1835 1782 1741 1730 1656 1516 321 58 960 207 1568 1481 56 985 1047 55 43 361 4 63 79 125 15 30 124 124    
QCISD(T) 59 95 83 80 1560 124 145 668 108 80 322 58 930 207 1302 1284 55 1131 1038 55 31 226 4 59 55 99 15 29 124 124    
QCISD(T)=FULL         648   643 1     262   1 205 634 636 428 618 582 414 22 46 4 28 45 72 15 23 123 123    
QCISD(TQ) 36 43 42 42 377 43 366 42 44 44 174 39 39 106 351 349 307 361 351 271 2 7   8 3 14     54 57    
QCISD(TQ)=FULL         356   327       139     93 320 309 273 347 338 223   7   7 2 10     47 50    
Coupled Cluster CCD 142 1599 1548 1567 1853 1572 1559 1628 1441 1431 320 58 950 206 1559 1349 63 1244 1165 62 43 273 4 70 85 129 15 32 123 124    
CCSD 42 90 81 78 1600 258 277 346 247 754 321 58 887 207 1049 1148 573 843 909 553 30 134 4 61 62 111 15 31 124 125    
CCSD=FULL 47 60 60 60 1013 60 61 61 60 736 315 58 885 207 878 989 572 835 905 543 24 80 4 56 51 97 15 34 124 125    
CCSD(T) 47 156 84 83 1461 685 495 671 471 404 390 72 921 206 1346 1370 722 1248 1146 664 38 362 4 64 127 176 16 30 124 124    
CCSD(T)=FULL 47 65 65 61 1316 62 71 67 61 60 316 59 927 206 1032 1030 705 962 889 648 41 164 4 65 125 175 16 35 123 124    
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 139 2086 1 60 1987 1685 1996 1693 2003 2010
ROHF 66 66     39 27 39 27 39 39
density functional LSDA 36 36     64 58 65 59 65 67
BLYP 139 138     62 55 63 56 62 64
B1B95 139 138     744 689 87 79 86 88
B3LYP 139 139   61 1997 1676 2003 1683 2001 2003
B3LYPultrafine 139 139     62 56 63 59 72 65
B3PW91 139 139     62 55 63 56 63 65
mPW1PW91 139 138     62 55 63 56 63 65
M06-2X 139 138     61 55 62 56 62 64
PBEPBE 139 139   61 64 56 65 57 65 67
PBEPBEultrafine 139 139     61 55 62 56 62 64
PBE1PBE 139 139     61 55 62 56 62 64
HSEh1PBE 139 139     61 55 62 56 62 64
TPSSh 139 139                
wB97X-D 139 139     501 413 505 417 501 505
B97D3 139 139                
Moller Plesset perturbation MP2 137 138 1 60 1993 1676 1992 1682 2005 2004
MP2=FULL 138 138   60 65 56 66 57 66 68
ROMP2 61 60     43 20 44 20 43 45
MP3 125 125     59 55 60 56 59 60
MP3=FULL 123 124                
MP4 123 124     62 55 63 56 62 63
MP4=FULL 123 124     58 55 58 55 59 60
B2PLYP 138 137     34 33 34 33 34 34
B2PLYP=FULL 138 138     6 6 6 6 6 6
B2PLYP=FULLultrafine 139 139                
Configuration interaction CID 124 125     62 55 63 56 62 63
CISD 124 125     62 55 63 56 62 63
Quadratic configuration interaction QCISD 124 124     62 55 63 56 62 63
QCISD(T) 124 124     62 55 63 56 62 63
QCISD(T)=FULL 123 123                
QCISD(TQ) 54 57     44 41 44 41 44 43
QCISD(TQ)=FULL 47 50                
Coupled Cluster CCD 123 124     62 55 63 56 62 63
CCSD 124 125     62 55 63 56 62 63
CCSD=FULL 124 125     58 55 58 55 59 60
CCSD(T) 124 124     62 55 63 56 62 63
CCSD(T)=FULL 123 124     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*     1 401 584 671 315 229 394
MP2FC// B3LYP/6-31G* 3     352 645 724 268 187 216
MP2FC// MP2FC/6-31G*       325 365 443 650 1191 252
MP4// HF/6-31G*       391 241 383 16 15 214
MP4// B3LYP/6-31G*       20 382 381 15 15 214
MP4// MP2/6-31G*       325 54 381 15 15 211
Coupled Cluster CCSD// HF/6-31G*       214 377 310 186 156 169
CCSD(T)// HF/6-31G*   1 1 223 430 367 232 206 186
CCSD// B3LYP/6-31G*       327 260 181 132 16 93
CCSD(T)// B3LYP/6-31G* 8     351 267 656 137 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     341 273 284 370 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 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 daug-cc-pVTZ
hartree fock HF 137 1 173 1 147 1   1 9 127 2 13 1   1  
ROHF 3   4   3         2            
density functional BLYP     1                          
B1B95 2   2   1         1            
B3LYP 124 1 165   139 1 1 1 4 111 2 10     1  
PBEPBE     4   2 1   1   3            
PBEPBEultrafine 1   2   1         2   2   1    
TPSSh     1             1            
wB97X-D 2   10   2         10   4   1 1  
B97D3     6             5   3        
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   160   134   1 1 5 89   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     23   3   1     21   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 655
G2MP2 655
G2 653
G3 614
G3B3 672
G3MP2 409
G4 608
CBS-Q 635

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
hartree fock HF 668 676 678 668 1020 674 674 673 672 673 107 16 652 628 665 668 554 659 658 543 7 172 1 12 14 25 2 5 54 599
ROHF 120 316 315 311 356 314 314 313 313 119 74 10 174 56 305 305 290 299 300 281 5 29 1 9 7 15 2 3 40 40
density functional LSDA 560 541 575 570 588 590 585 583 588 583 54 13 218 28 579 579 223 577 509 214 6 102 1 12 10 20 2 5 13 13
BLYP 660 672 674 669 1117 668 668 665 664 669 105 13 281 80 661 662 13 195 210 13 6 124 1 12 10 20 2 5 54 54
B1B95 640 375 646 640 641 641 623 635 631 635 108 12 282 80 638 631 312 580 577 283 6 105 1 12 14 24 2 5 54 54
B3LYP 662 676 676 672 677 672 674 671 670 688 107 16 653 626 662 664 551 658 670 541 7 172 1 13 15 26 2 5 54 54
B3LYPultrafine 13 225 17 17 671 224 224 224 17 97 109 16 227 80 271 271 13 266 591 13 5 16 1 11 10 20 2 5 54 54
B3PW91 662 675 675 669 672 671 669 671 670 670 106 13 282 80 662 661 13 195 194 13 6 124 1 12 10 20 2 5 54 54
mPW1PW91 664 675 676 674 675 674 672 673 672 672 106 13 283 80 665 664 13 317 315 16 6 125 1 12 10 20 2 5 54 54
M06-2X 287 288 720 286 572 286 286 286 286 286 106 13 282 80 283 283 13 282 281 13 6 17 1 12 10 20 2 5 54 53
PBEPBE 662 674 675 671 673 671 671 672 671 671 107 16 282 628 661 664 319 332 329 311 6 126 1 13 14 24 2 5 54 54
PBEPBEultrafine 13 224 13 13 271 220 223 220 13 93 106 16 227 80 267 267 13 266 268 13 5 16 1 11 10 20 2 5 54 54
PBE1PBE 280 203 281 279 622 279 279 279 279 279 106 13 279 80 276 276 13 275 274 13 5 16 1 11 10 20 2 5 54 54
HSEh1PBE 286 554 287 285 589 285 580 285 285 285 106 13 282 80 282 549 13 281 280 13 6 17 1 12 10 20 2 5 54 54
TPSSh 166 220 220 219 627 219 627 219 166 583 93   215 80 217 622 143 216 216 140 5 16 1 11 10 20 2 5 54 54
wB97X-D 179 179 633 179 631 179 630 179 630 179 93   631 80 630 626 149 178 623 146 5 13 1 7 10 14 2 4 54 54
B97D3 128 589 128 128 586 128 586 128 586 128 626   583 81 128 582 118 128 579 118 5 9 1 5 10 10 2 3 54 54
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
Moller Plesset perturbation MP2 652 676 672 671 1119 671 672 1105 669 666 107 16 656 630 661 649 448 660 601 401 7 168 1 12 16 27 2 5 53 54
MP2=FULL 649 675 673 668 673 671 672 670 667 665 106 13 283 80 661 645 445 377 574 399 7 168 1 12 16 27 2 5 54 54
PMP2         1   1                                              
ROMP2 250 164 269 267 273 272 271 272 270 269 65 4 142 53 264 260 87 260 97 76 3 26 1 8 7 15 2 4 37 35
MP3 10 11 11 11 665 11 632 11 11 11 104 11 227 80 226 226 11 11 11 11 5 17 1 11 10 19 2 5 54 54
MP3=FULL   179 179 179 628 179 614 179 179 179 93   216 80 214 214   178 174   5 16 1 11 10 20 2 5 53 54
MP4 12 661 12 12 662 11 11 12 661 13 105 11 269 68 268 551 11 266 279 11 6 19 1 12 10 19 2 5 53 54
MP4=FULL 11 272 13 13 272 13 13 13 272 13 106 13 13 80 270 268 13 268 261 13 5 16 1 11 10 19 2 5 53 54
B2PLYP 223 224 224 223 508 223 225 223 221 223 94 1 223 80 221 564 1 221 220 1 5 16 1 11 10 20 2 5 54 54
B2PLYP=FULL 220 223 221 220 222 220 222 220 220 220 93   220 80 218 218   218 216   5 16 1 11 10 20 2 5 54 54
B2PLYP=FULLultrafine 180 181 181 181 181 181 181 181 181 181 93   181 80 180 180   180 180   5 13 1 7 10 14 2 4 54 54
Configuration interaction CID 12 667 666 662 667 11 13 663 13 13 104 11 11 80 94 96 11 11 11 11 6 20 1 12 10 20 2 5 53 54
CISD 12 658 664 656 666 11 13 662 13 13 104 11 11 80 94 96 11 11 11 11 6 20 1 12 10 20 2 5 53 54
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
Quadratic configuration interaction QCISD 12 663 665 664 666 667 665 665 661 653 104 11 281 80 631 615 11 315 309 11 7 112 1 12 15 25 2 5 53 54
QCISD(T) 12 13 12 12 659 14 14 197 13 13 104 11 280 80 622 610 11 564 524 11 6 104 1 11 10 20 2 5 53 54
QCISD(T)=FULL         216   215 1     93     80 212 213 180 212 210 175 5 13 1 7 11 17 2 4 53 54
QCISD(TQ) 3 5 5 5 133 5 129 5 5 5 62 4 5 47 125 125 115 133 129 106   1   2   3     24 27
QCISD(TQ)=FULL         133   122       58     41 118 116 110 132 130 99   1   2   3     21 24
Coupled Cluster CCD 12 668 668 669 670 669 670 668 663 653 104 11 278 79 631 614 15 615 569 15 7 113 1 13 11 21 2 5 52 53
CCSD 5 13 12 12 626 76 75 76 73 210 105 11 268 80 320 318 218 267 261 210 6 17 1 11 10 20 2 5 53 54
CCSD=FULL 9 13 13 13 268 13 13 13 13 210 105 13 269 80 266 266 221 267 261 210 5 16 1 11 10 20 2 5 53 54
CCSD(T) 7 18 12 12 470 197 148 197 142 137 105 15 280 80 630 625 361 623 585 317 6 129 1 11 15 26 2 5 53 54
CCSD(T)=FULL 8 12 12 12 625 12 15 12 12 12 105 12 279 80 333 341 352 333 325 312 6 27 1 10 15 25 2 5 53 54
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

Geometry Optimizations Barriers to Internal Rotation Transition States Ions Total Count

Total number of calculations completed: 798770

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.