National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
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VCost comparisons
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XVEntropy data
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XVIIIBad calculations
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 1443
PM3 1497
PM6 1815
MNDOd 481
composite G1 1668
G2MP2 1668
G2 1679
G3 1658
G3B3 1835
G3MP2 1176
G4 1764
CBS-Q 1557
Group additivity gaw 59
molecular mechanics DREIDING 494
MM3 455

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-pVTZ Sadlej_pVTZ
hartree fock HF 1813 1867 1845 1828 1953 1833 1868 1841 1816 1819 766 82 1902 1787 1770 1000 1713 1699 898 28 785 2 53 84 126 2 17 30 60
ROHF 170 510 499 458 544 508 510 508 456 173 39 27 249 484 482 361 413 409 350 9 101 1 23 8 34 1 10 13  
density functional LSDA 1799 1823 1820 1809 1807 1809 1805 1807 1804 1780 71 60 693 1758 1756 265 1699 973 254 26 635 2 48 25 65 1 15 30  
SVWN 61 1718 62 62 1713 696 1713 696 696 696 68 60 1465 687 685 58 658 638 58 12 58 2 46 21 61 1 15 30  
BLYP 1753 1835 1697 1825 1997 1827 1824 1692 1799 1804 75 60 688 1758 1742 57 815 325 57 26 590 2 47 25 65 1 15 30  
B1B95 1776 1804 1808 1802 1773 1799 1776 1798 1783 1760 75 58 696 1763 1755 361 1618 1263 333 26 629 2 53 58 97 1 15 29  
B3LYP 1805 1858 1840 1832 1865 1836 1863 1844 1819 1903 620 81 1906 1788 1778 921 1711 1821 894 27 796 2 56 80 124 1 16 30 61
B3LYPultrafine 63 443 73 70 1752 425 602 429 70 70 79 79 461 628 907 57 605 1747 57 8 50 2 39 20 61 1 15 30  
B3PW91 1761 1839 1835 1825 1812 1825 1828 1829 1810 1800 75 60 691 1764 1759 57 816 419 57 26 606 2 48 25 66 1 15 30  
mPW1PW91 1810 1837 1836 1822 1820 1821 1824 1833 1810 1805 75 60 691 1759 1779 57 1242 718 61 25 631 2 48 25 65 1 15 30  
M06-2X 730 734 1779 729 1749 728 728 733 729 857 68 60 696 720 847 56 677 784 57 20 69 2 49 24 65 1 15 29  
PBEPBE 1762 1842 1835 1820 1826 1822 1828 1830 1809 1810 647 81 693 1742 1769 363 1292 1006 356 27 662 2 52 52 93 1 15 30 61
PBEPBEultrafine 61 441 64 61 1240 420 438 423 61 61 68 79 461 628 626 57 605 604 57 8 49 2 39 20 60 1 15 30  
PBE1PBE 673 676 676 671 1792 670 670 673 670 671 68 60 668 663 662 57 637 623 57 8 54 2 43 21 61 1 15 30  
HSEh1PBE 730 1749 734 728 1710 727 1742 731 729 729 68 60 696 719 1728 57 675 655 57 21 68 2 48 25 65 1 16 30  
TPSSh 150 448 448 446 1870 445 1868 445 149 1806 8   421 441 1852 97 430 424 96 5 45 2 39 15 54 1 15 30  
wB97X-D 201 200 2031 200 2022 199 2026 199 2022 200 8   2024 2021 2007 124 195 1987 122 5 16 1 9 8 20 1 6 30  
B97D3 57 1937 57 57 1924 56 1925 56 1938 57 8   56 54 54 44 54 1906 44 3 3   3 7 8   4 29  
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-pVTZ Sadlej_pVTZ
Moller Plesset perturbation MP2 1743 1866 1833 1824 1991 1828 1859 1955 1814 1806 77 80 1907 1783 1671 702 1460 1335 638 28 664 2 52 108 153 2 17 29 60
MP2=FULL 1300 1605 1414 1405 1840 1683 1683 1828 1806 1411 73 60 698 1527 1476 696 979 1007 588 27 485 2 52 108 151 2 19 29 60
PMP2         106   106                                            
ROMP2 370 385 384 383 388 389 388 388 386 383 24 21 224 367 363 103 361 112 94 4 39 1 21 7 28 1 10 15  
MP3 53 60 60 59 1743 59 1887 61 59 59 66 58 454 451 449 55 59 60 54 18 68 2 45 30 69 1 15 30  
MP3=FULL   198 198 198 1856 199 1788 199 200 200 8   414 410 408   191 175   5 44 2 38 15 53 1 15 30  
MP4 92 1309 84 73 1456 68 69 197 1170 96 71 58 607 608 1065 55 573 542 55 26 75 2 45 33 77 1 17 30  
MP4=FULL 52 619 60 60 620 61 61 61 614 61 67 59 57 610 593 56 579 533 56 7 50 2 38 20 63 1 17 30  
B2PLYP 451 453 453 451 1525 450 491 450 465 596 38 30 447 446 1611 30 435 574 30 11 47 2 37 17 58 1 15 29  
B2PLYP=FULL 437 491 438 436 488 435 488 435 436 436 13 5 435 431 430 5 420 415 5 5 38 2 32 15 56 1 15 30  
B2PLYP=FULLultrafine 218 219 219 219 715 218 218 218 219 219 8   217 215 215   214 212   5 16 2 8 8 22 1 7 30  
Configuration interaction CID 75 1351 1316 1307 1660 75 75 1393 112 93 70 58 56 74 103 55 59 60 54 8 90 2 41 20 60 1 15 30  
CISD 76 1457 1315 1299 1646 235 75 1310 111 92 70 58 56 74 103 55 59 60 54 9 90 2 42 20 60 1 15 30  
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-pVTZ Sadlej_pVTZ
Quadratic configuration interaction QCISD 137 1675 1355 1366 1664 1611 1565 1558 1461 1315 71 58 688 1391 1290 56 732 814 55 28 342 2 49 51 95 1 16 29  
QCISD(T) 59 95 83 80 1377 126 147 416 109 80 72 58 658 1091 1075 55 905 816 55 15 203 2 45 26 69 1 16 30  
QCISD(T)=FULL         371   368 1     8   1 361 363 228 353 324 220 5 21 2 13 15 43 1 9 30  
QCISD(TQ) 34 41 40 40 252 41 245 40 42 42 43 37 37 235 230 191 239 232 172 2 6   7 3 12     2  
QCISD(TQ)=FULL         229   219       6     212 202 167 224 218 132   6   6 2 9     1  
Coupled Cluster CCD 142 1402 1349 1370 1679 1381 1367 1449 1223 1216 74 58 680 1384 1142 63 1022 948 62 28 253 2 56 57 99 1 18 30  
CCSD 42 90 81 78 1404 123 142 219 101 498 71 58 612 796 911 381 578 667 365 13 108 2 47 31 79 1 18 30  
CCSD=FULL 47 60 60 60 754 60 61 61 60 480 67 58 612 610 739 380 573 667 356 7 54 2 42 20 64 1 20 30  
CCSD(T) 47 156 84 83 1264 442 255 424 215 137 152 71 655 1148 1186 559 1051 953 499 24 345 2 50 107 154 2 17 30  
CCSD(T)=FULL 47 65 65 61 1108 62 71 67 61 60 68 59 661 788 793 539 722 658 484 27 142 2 51 106 155 2 21 30  
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-pVTZ Sadlej_pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 1818 1555 1824 1561 1832 1839
ROHF 40 27 40 27 40 40
density functional LSDA 64 58 65 59 65 67
SVWN 58 55 59 56 59 61
BLYP 62 55 63 56 62 64
B1B95 754 700 87 79 86 88
B3LYP 1830 1547 1835 1553 1833 1833
B3LYPultrafine 62 56 63 59 72 65
B3PW91 62 55 63 56 63 65
mPW1PW91 62 55 63 56 63 65
M06-2X 61 55 62 56 62 64
PBEPBE 64 56 65 57 65 67
PBEPBEultrafine 61 55 62 56 62 64
PBE1PBE 61 55 62 56 62 64
HSEh1PBE 61 55 62 56 62 64
wB97X-D 200 165 200 165 200 200
Moller Plesset perturbation MP2 1821 1545 1822 1552 1836 1834
MP2=FULL 65 56 66 57 66 68
ROMP2 44 20 45 20 44 46
MP3 59 55 60 56 59 60
MP4 62 55 63 56 62 63
MP4=FULL 58 55 58 55 59 60
B2PLYP 31 30 31 30 31 31
B2PLYP=FULL 5 5 5 5 5 5
Configuration interaction CID 62 55 63 56 62 63
CISD 62 55 63 56 62 63
Quadratic configuration interaction QCISD 62 55 63 56 62 63
QCISD(T) 62 55 63 56 62 63
QCISD(TQ) 42 39 42 39 42 41
Coupled Cluster CCD 62 55 63 56 62 63
CCSD 62 55 63 56 62 63
CCSD=FULL 58 55 58 55 59 60
CCSD(T) 62 55 63 56 62 63
CCSD(T)=FULL 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*     1 401 592 678 320 231 400
MP2FC// B3LYP/6-31G* 3     354 654 729 270 189 218
MP2FC// MP2FC/6-31G*       328 372 446 659 1205 255
MP4// HF/6-31G*       393 246 385 16 15 216
MP4// B3LYP/6-31G*       20 384 383 15 15 216
MP4// MP2/6-31G*       328 54 383 15 15 213
Coupled Cluster CCSD// HF/6-31G*       216 382 312 188 156 171
CCSD(T)// HF/6-31G*   1 1 225 435 369 234 204 188
CCSD// B3LYP/6-31G*       329 262 183 132 16 95
CCSD(T)// B3LYP/6-31G* 8     353 269 661 137 19 100
CCSD(T)//B3LYP/6-31G(2df,p)           480     290
CCSD// MP2FC/6-31G* 1     328 271 295 350 1132 166
CCSD(T)// MP2FC/6-31G* 1     343 274 286 372 1184 159

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 1 163 1 147 1   1 9 120 2 9     1
ROHF 3   3   3         1          
density functional BLYP     1                        
B1B95 2   2   1         1          
B3LYP 125 1 157   139 1 1 1 4 104 2 7     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     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
Moller Plesset perturbation MP2 122   154   135   1 1 5 84   11      
MP2=FULL     9   6     1   7   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     4   3         1   1      
CCSD     18   3   1     16   5      
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 18
PM3 25
PM6 17
composite G1 564
G2MP2 564
G2 564
G3 526
G3B3 582
G3MP2 386
G4 536
CBS-Q 546

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 aug-cc-pCVTZ daug-cc-pVTZ
hartree fock HF 577 585 587 577 949 583 583 582 581 582 16 16 576 574 577 468 568 567 457 2 159 5 5 16 2 12
ROHF 114 256 255 251 296 254 254 253 253 113 12 10 113 245 245 231 239 240 222 2 21 5 1 7 1 8
density functional LSDA 542 553 553 552 551 550 547 547 548 543 15 13 184 539 538 219 535 467 210 1 97 5 1 11 2 12
SVWN 13 488 13 13 484 185 485 185 185 185 15 13 446 182 182 13 181 180 13 1 7 5 1 11 2 12
BLYP 569 581 583 578 1050 577 576 574 573 578 15 13 183 570 571 13 98 112 13 1 116 5 1 11 2 12
B1B95 549 557 555 549 550 550 530 544 540 544 17 12 184 547 540 295 486 486 269 1 97 5 5 15 2 12
B3LYP 570 584 584 580 586 580 581 579 578 597 16 16 580 570 572 465 566 579 455 2 160 6 6 17 2 12
B3LYPultrafine 13 127 17 17 580 126 126 126 17 17 18 16 129 173 173 13 168 516 13   6 4 1 11 2 12
B3PW91 571 584 584 578 581 580 577 580 579 579 15 13 184 571 570 13 98 97 13 1 116 5 1 11 2 12
mPW1PW91 572 583 584 582 583 582 579 581 580 580 15 13 184 573 572 13 219 217 16 1 117 5 1 11 2 12
M06-2X 189 190 647 188 492 188 188 188 188 188 15 13 184 185 185 13 184 183 13 1 7 5 1 11 2 11
PBEPBE 571 583 584 580 582 580 579 581 580 580 16 16 184 570 573 302 235 234 295 1 118 6 5 15 2 12
PBEPBEultrafine 13 126 13 13 173 122 125 122 13 13 15 16 129 169 169 13 168 170 13   6 4 1 11 2 12
PBE1PBE 182 183 183 181 545 181 181 181 181 181 15 13 181 178 178 13 177 176 13   6 4 1 11 2 12
HSEh1PBE 188 485 189 187 491 187 500 187 187 187 15 13 184 184 480 13 183 182 13 1 7 5 1 11 2 12
TPSSh 69 122 122 121 554 121 554 121 69 530 2   117 119 549 54 118 118 53   6 4 1 11 2 12
wB97X-D 82 82 581 82 579 82 579 82 578 82 2   580 579 574 60 81 571 58   4 1 1 6 1 12
B97D3 30 539 30 30 536 30 536 30 536 30 2   30 30 30 28 30 529 28       1 1   12
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 aug-cc-pCVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 561 584 580 579 1050 579 579 1036 577 574 16 16 583 569 558 360 567 509 317 2 159 5 7 18 2 12
MP2=FULL 557 583 581 576 581 579 579 578 575 573 15 13 184 569 553 357 279 489 311 2 159 5 7 18 2 12
PMP2         1   1                                      
ROMP2 211 218 218 218 222 222 221 221 220 219 6 4 86 213 209 86 210 95 77   17 3 1 7 2 8
MP3 10 11 11 11 573 11 557 11 11 11 13 11 128 127 127 11 11 11 11   7 4 1 10 2 12
MP3=FULL   81 81 81 552 81 538 81 81 81 2   117 115 115   80 78     6 4 1 11 2 12
MP4 12 569 12 12 570 11 11 12 570 13 14 11 170 169 454 11 168 183 11 1 9 5 1 11 2 12
MP4=FULL 11 173 13 13 173 13 13 13 173 13 15 13 13 171 169 13 169 164 13   6 4 1 11 2 12
B2PLYP 126 126 126 125 428 125 129 125 125 125 3 1 125 123 490 1 123 122 1   6 4 1 11 2 12
B2PLYP=FULL 123 127 123 122 126 122 126 122 122 122 2   122 120 120   120 119     6 4 1 11 2 12
B2PLYP=FULLultrafine 84 84 84 84 84 84 84 84 84 84 2   84 83 83   83 83     4 1 1 6 1 12
Configuration interaction CID 12 575 574 570 575 11 13 571 13 13 13 11 11 14 15 11 11 11 11 1 10 5 1 11 2 12
CISD 12 566 572 564 574 11 13 570 13 13 13 11 11 14 15 11 11 11 11 1 10 5 1 11 2 12
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 aug-cc-pCVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD 12 571 574 572 574 575 573 574 569 561 13 11 182 540 524 11 217 215 11 2 104 5 6 16 2 12
QCISD(T) 12 13 12 12 567 16 16 101 13 13 13 11 181 530 518 11 467 430 11 1 96 4 1 11 2 12
QCISD(T)=FULL         118   117 1     2     114 115 91 115 113 86   4 1 2 10 1 12
QCISD(TQ) 3 5 5 5 78 5 78 5 5 5 6 4 5 74 74 65 77 74 59     1   2   1
QCISD(TQ)=FULL         77   77       3     73 71 59 76 76 52     1   2    
Coupled Cluster CCD 12 576 577 578 578 577 578 577 571 561 14 11 180 540 523 15 520 477 15 2 105 6 2 12 2 12
CCSD 5 13 12 12 533 16 15 16 11 111 14 11 169 222 221 128 168 163 120 1 7 4 1 11 2 12
CCSD=FULL 9 13 13 13 170 13 13 13 13 112 15 13 171 169 169 130 169 164 119   6 4 1 11 2 12
CCSD(T) 7 18 12 12 376 101 54 101 46 41 14 15 181 537 534 273 528 493 231 1 120 4 6 17 2 12
CCSD(T)=FULL 8 12 12 12 535 12 15 12 12 12 14 12 181 235 244 266 236 230 228 1 17 3 6 17 2 12
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 aug-cc-pCVTZ daug-cc-pVTZ

Geometry Optimizations Barriers to Internal Rotation Transition States Ions Total Count

Total number of calculations completed: 642888

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.