National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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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 1349
PM3 1388
PM6 1709
MNDOd 481
composite G1 1574
G2MP2 1574
G2 1583
G3 1563
G3B3 1736
G3MP2 1175
G4 1664
CBS-Q 1454
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 Sadlej_pVTZ
hartree fock HF 1713 1767 1744 1728 1853 1735 1770 1743 1717 1720 759 82 1804 1691 1673 949 1615 1602 848 25 777 2 47 77 112 2 11 60
ROHF 169 474 463 421 517 474 476 474 418 172 36 27 207 450 448 325 376 372 314 9 98 1 21 4 26 1 8  
density functional LSDA 1696 1720 1717 1707 1706 1708 1704 1706 1702 1677 64 60 559 1659 1657 264 1599 851 253 23 622 2 41 18 49 1 9  
SVWN 61 1610 62 62 1606 562 1607 562 561 561 61 60 1465 556 554 58 525 504 58 9 45 2 39 14 45 1 9  
BLYP 1651 1734 1596 1724 1912 1728 1725 1593 1699 1703 68 60 554 1660 1644 57 702 194 57 23 577 2 40 18 49 1 9  
B1B95 1669 1698 1702 1697 1669 1695 1673 1695 1679 1654 68 58 562 1661 1653 360 1513 1152 332 23 618 2 47 51 82 1 9  
B3LYP 1706 1759 1741 1734 1767 1739 1766 1747 1722 1804 612 81 1811 1693 1681 870 1616 1726 844 24 788 2 50 73 110 1 10 61
B3LYPultrafine 63 308 73 70 1654 291 474 295 70 70 72 79 325 500 785 57 473 1649 57 5 38 2 33 13 45 1 9  
B3PW91 1661 1738 1734 1725 1713 1726 1730 1730 1711 1699 68 60 557 1666 1661 57 703 301 57 23 593 2 41 18 50 1 9  
mPW1PW91 1711 1737 1737 1722 1722 1722 1726 1735 1711 1705 68 60 558 1662 1684 57 1126 591 61 22 618 2 41 18 49 1 9  
M06-2X 595 598 1689 594 1645 594 594 599 594 727 61 60 562 589 721 57 544 655 57 17 56 2 42 17 49 1 9  
PBEPBE 1662 1741 1735 1721 1726 1723 1729 1731 1709 1709 639 81 559 1645 1672 362 1179 887 355 24 652 2 46 45 78 1 9 61
PBEPBEultrafine 61 306 64 61 1117 283 305 286 61 61 61 79 325 497 495 57 473 474 57 5 37 2 33 13 44 1 9  
PBE1PBE 538 540 540 536 1693 536 536 539 535 536 61 60 534 532 531 57 504 489 57 5 41 2 36 14 45 1 9  
HSEh1PBE 595 1643 598 593 1604 593 1638 597 594 594 61 60 562 588 1627 57 542 521 57 18 55 2 41 18 49 1 10  
TPSSh 29 303 303 302 1773 302 1771 302 28 1728     279 301 1758 18 291 286 18 2 33 2 33 8 38 1 9  
wB97X-D 67 66 1947 66 1938 66 66 66 1938 66     66 66 1926 41 65 1907 41 2 4 2 3 1 4 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
Moller Plesset perturbation MP2 1642 1766 1733 1724 1896 1729 1760 1863 1714 1706 70 80 1809 1686 1573 643 1359 1232 580 25 656 2 46 103 141 2 11 60
MP2=FULL 1190 1504 1304 1295 1741 1584 1584 1729 1707 1304 66 60 564 1428 1375 636 867 891 528 24 478 2 46 103 139 2 13 60
PMP2         106   106                                          
ROMP2 329 342 341 340 345 346 345 345 343 340 21 21 175 325 321 102 319 111 93 4 36 1 18 3 19 1 6  
MP3 53 60 60 59 1641 59 1789 61 59 59 59 58 319 321 319 55 59 60 54 15 56 2 39 23 53 1 9  
MP3=FULL   68 68 68 1763 70 1694 70 70 70     275 274 272   69 65   2 32 2 32 7 36 1 9  
MP4 92 1203 84 73 1357 68 69 197 1062 96 64 58 475 481 966 55 450 436 55 23 63 2 39 26 61 1 11  
MP4=FULL 52 485 60 60 488 61 61 61 482 61 60 59 57 483 468 56 454 423 56 4 38 2 32 13 47 1 11  
B2PLYP 305 306 306 305 1410 305 344 305 319 456 26 25 303 304 1507 25 294 439 25 6 32 2 29 8 40 1 9  
B2PLYP=FULL 293 342 293 292 341 292 341 292 292 292 5 5 292 291 290 5 281 276 5 2 26 2 26 7 39 1 9  
B2PLYP=FULLultrafine 85 86 86 86 589 86 86 86 86 86     85 86 86   85 83   2 5 2 3 1 6 1 1  
Configuration interaction CID 75 1240 1204 1196 1561 74 74 1291 112 93 63 58 56 73 103 55 59 60 54 5 78 2 35 13 44 1 9  
CISD 76 1355 1203 1188 1547 234 74 1200 111 92 63 58 56 73 103 55 59 60 54 6 78 2 36 13 44 1 9  
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
Quadratic configuration interaction QCISD 137 1574 1244 1257 1565 1512 1467 1458 1360 1207 64 58 554 1288 1187 56 607 702 55 25 332 2 42 44 79 1 10  
QCISD(T) 59 95 83 80 1280 126 147 299 109 80 65 58 525 983 967 55 790 717 55 12 190 2 38 19 52 1 10  
QCISD(T)=FULL         234   231 1         1 228 229 149 224 210 147 2 9 2 7 8 26 1 3  
QCISD(TQ) 43 51 50 50 203 51 191 50 52 53 53 50 47 191 186 152 193 191 141 2 6   7 4 12      
QCISD(TQ)=FULL         159   151       1     148 140 115 156 151 90   6   6 2 9      
Coupled Cluster CCD 142 1297 1243 1264 1585 1278 1264 1352 1115 1109 67 58 549 1283 1035 63 909 845 62 25 241 2 49 50 84 1 12  
CCSD 42 90 81 78 1300 123 142 219 101 369 64 58 478 672 793 308 452 565 294 10 95 2 40 24 61 1 12  
CCSD=FULL 47 60 60 60 627 60 61 61 60 352 60 58 480 482 615 309 448 562 288 4 42 2 36 13 47 1 14  
CCSD(T) 47 156 84 83 1161 325 208 307 166 88 145 71 522 1045 1085 501 951 868 443 21 336 2 43 102 142 2 11  
CCSD(T)=FULL 47 65 65 61 1001 62 71 67 61 60 61 59 529 673 679 479 609 564 429 24 131 2 44 101 143 2 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 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

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 1718 1478 1724 1484 1732 1739
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 1732 1471 1737 1477 1735 1735
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 66 55 66 55 66 66
Moller Plesset perturbation MP2 1720 1466 1721 1473 1735 1734
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 26 25 26 25 26 26
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) 53 50 53 51 53 54
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*     1 400 592 678 319 231 400
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* 6     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     343 273 286 372 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 132
PM3 128
PM6 11
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) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF 135 1 156 1 146 1   9 115 2 5  
ROHF 3   3   3       1      
density functional BLYP     1                  
B1B95 2   2   1       1      
B3LYP 125 1 151   138 1 1 4 97 2 4  
PBEPBE     2   2 1     2      
wB97X-D     1           1   1  
3-21G 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-31G(2df,p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2 122   148   135   1 5 81   9  
MP2=FULL     4   5       3   1 2
B2PLYP 1   1   1       1      
3-21G 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-31G(2df,p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD     1   1              
QCISD(T)     1   1              
Coupled Cluster CCD     4   3       1   1  
CCSD     14   3   1   13   4  
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) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z

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 17
PM3 22
PM6 14
composite G1 503
G2MP2 503
G2 503
G3 464
G3B3 520
G3MP2 367
G4 482
CBS-Q 483

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
hartree fock HF 514 522 523 513 893 520 520 519 518 519 14 16 521 512 515 420 506 505 411 2 155 4 3 9 1
ROHF 111 224 223 220 265 223 223 222 222 110 10 10 83 215 215 201 209 210 192 2 20 4   3 1
density functional LSDA 479 490 490 489 488 487 484 484 485 480 13 13 122 477 476 213 473 405 204 1 93 4   5 1
SVWN 13 430 13 13 426 123 427 123 123 123 13 13 446 121 121 13 120 119 13 1 3 4   5 1
BLYP 506 518 520 515 1006 514 513 511 510 515 13 13 121 508 509 13 37 51 13 1 112 4   5 1
B1B95 486 494 492 486 487 487 469 483 479 481 15 12 122 485 479 285 427 424 259 1 93 4 4 9 1
B3LYP 508 522 522 518 524 518 519 517 516 535 14 16 526 509 511 418 505 518 409 2 156 5 4 10 1
B3LYPultrafine 13 66 17 17 518 65 65 65 17 17 16 16 68 113 113 13 108 462 13   2 3   5 1
B3PW91 508 521 521 515 518 517 514 517 516 516 13 13 122 509 508 13 37 36 13 1 112 4   5 1
mPW1PW91 509 520 521 519 520 519 516 518 517 517 13 13 122 511 510 13 159 157 16 1 113 4   5 1
M06-2X 127 128 608 126 434 126 126 126 126 126 13 13 122 124 124 13 123 122 13 1 3 4   5 1
PBEPBE 508 520 521 517 519 517 516 518 517 517 14 16 122 508 511 292 175 174 285 1 114 5 4 9 1
PBEPBEultrafine 13 65 13 13 112 61 64 61 13 13 13 16 68 109 109 13 108 110 13   2 3   5 1
PBE1PBE 120 121 121 119 489 119 119 119 119 119 13 13 119 117 117 13 116 115 13   2 3   5 1
HSEh1PBE 126 437 127 125 429 125 442 125 125 125 13 13 122 123 433 13 122 121 13 1 3 4   5 1
TPSSh 10 61 61 60 502 60 502 60 10 494     56 59 498 8 58 58 8   2 3   5 1
wB97X-D 20 20 542 20 540 20 20 20 539 20     20 20 536 13 20 533 13            
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
Moller Plesset perturbation MP2 497 520 517 515 1005 515 515 992 514 511 14 16 528 506 496 313 505 447 273 2 155 4 5 11 1
MP2=FULL 494 520 518 513 518 516 516 515 512 510 13 13 122 507 491 310 219 435 266 2 155 4 5 11 1
PMP2         1   1                                    
ROMP2 181 186 186 186 190 190 189 189 188 187 4 4 55 182 178 83 179 92 74   16 2   3 1
MP3 10 11 11 11 510 11 503 11 11 11 11 11 66 66 66 11 11 11 11   3 3   4 1
MP3=FULL   20 20 20 500 20 486 20 20 20     56 55 55   20 19     2 3   5 1
MP4 12 506 12 12 507 11 11 12 507 13 12 11 108 108 394 11 107 124 11 1 5 4   5 1
MP4=FULL 11 111 13 13 111 13 13 13 111 13 13 13 13 110 109 13 108 105 13   2 3   5 1
B2PLYP 64 64 64 63 370 63 65 63 63 63 1 1 63 62 438 1 62 61 1   2 3   5 1
B2PLYP=FULL 61 63 61 60 62 60 62 60 60 60     60 59 59   59 58     2 3   5 1
B2PLYP=FULLultrafine 23 23 23 23 23 23 23 23 23 23     23 23 23   23 23              
Configuration interaction CID 12 512 511 507 512 11 13 508 13 13 11 11 11 14 15 11 11 11 11 1 6 4   5 1
CISD 12 503 509 501 511 11 13 507 13 13 11 11 11 14 15 11 11 11 11 1 6 4   5 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 aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ
Quadratic configuration interaction QCISD 12 508 511 509 511 512 510 511 506 498 11 11 120 478 463 11 157 155 11 2 100 4 5 10 1
QCISD(T) 12 13 12 12 504 16 16 39 13 13 11 11 119 468 456 11 404 368 11 1 92 3   5 1
QCISD(T)=FULL         57   56 1           54 55 45 55 54 44       1 4  
QCISD(TQ) 7 9 9 9 46 9 44 9 9 9 9 9 9 44 44 36 45 44 37     1   2  
QCISD(TQ)=FULL         38   38       1     36 35 29 37 37 27     1   2  
Coupled Cluster CCD 12 515 516 517 517 516 517 516 510 500 12 11 120 480 464 15 460 417 15 2 101 5 1 6 1
CCSD 5 13 12 12 470 16 15 16 11 49 12 11 107 162 162 81 107 104 75 1 3 3   5 1
CCSD=FULL 9 13 13 13 109 13 13 13 13 51 13 13 110 109 109 84 108 104 76   2 3   5 1
CCSD(T) 7 18 12 12 313 39 24 39 18 13 12 15 119 475 472 227 466 432 188 1 116 3 4 10 1
CCSD(T)=FULL 8 12 12 12 474 12 15 12 12 12 12 12 119 175 185 219 176 173 185 1 13 2 4 10 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 aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ

Geometry Optimizations Barriers to Internal Rotation Transition States Ions Total Count

Total number of calculations completed: 567920

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.