National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 21August 2020
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
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VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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IV.D.7. (XVIII.A.2.)

Bad Calculated Bond Lengths

The following tables list the number of calculated bond lengths that differ by more than 0.050 Å from experimental bond lengths.
Click on an entry for the list of molecules and bonds.
Methods with predefined basis sets
semi-empirical AM1 549
PM3 800
PM6 574
composite G2 552
G3 529
G3B3 532
G3MP2 93
G4 422
CBS-Q 560
molecular mechanics DREIDING 3

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 cc-pCVQZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ Sadlej_pVTZ
hartree fock HF 772 774 616 727 760 550 522 551 540 556 156 14 493 561 507 413 498 489 394 13 106 31 54 45 11 11 71 408 15
ROHF 64 272 228 221 288 195 190 199 180 57 76 3 138 204 194 154 173 155 145 2 13 11 19 22 8 4 57 47  
density functional LSDA 798 702 602 759 473 491 491 469 487 495 35 16 138 524 482 186 513 355 168 21 28 16 22 29 11 13 19 19  
BLYP 1088 1059 829 996 1055 661 657 661 651 588 108 15 256 725 574 15 291 147 15 30 37 24 35 38 13 11 96 84  
B1B95 900 357 605 769 536 525 473 531 521 535 85 15 188 545 496 284 467 380 243 25 43 28 35 40 11 10 67 59  
B3LYP 981 876 686 872 560 553 542 572 508 555 150 15 498 598 523 438 540 506 421 25 99 30 45 45 13 12 81 76 17
B3LYPultrafine 43 260 29 24 540 153 151 167 23 111 103 21 181 218 190 21 198 379 21 6 19 15 17 22   12 81 76  
B3PW91 808 845 631 833 545 528 517 538 496 555 97 15 206 560 512 15 180 126 15 23 31 18 27 32 11 10 74 76  
mPW1PW91 821 848 575 796 538 538 516 553 541 558 94 15 191 536 497 15 245 186 15 25 28 18 26 30 11 10 77 76  
M06-2X 370 330 602 296 504 209 182 200 196 216 94 18 190 195 193 16 180 186 16 14 26 18 24 29 11 12 76 78  
PBEPBE 898 1049 659 810 596 586 578 599 592 564 157 19 236 679 548 305 292 255 285 24 39 18 34 32 11 8 85 77 13
PBEPBEultrafine 41 309 40 32 295 162 159 174 21 111 104 19 196 251 195 19 228 183 19 7 19 13 20 24   8 85 77  
PBE1PBE 384 182 229 290 463 189 175 199 198 203 95 15 189 199 180 15 182 174 15 6 21 15 25 30 11 10 77 76  
HSEh1PBE 392 683 236 305 497 195 434 202 205 211 92 15 195 210 432 15 190 177 15 14 28 18 26 30 11 10 77 76  
TPSSh 257 293 210 275 463 163 441 167 127 422 93   170 182 439 113 158 144 103 4 19 15 23 30 11 14 75 77  
wB97X-D 242 196 497 181 450 119 427 122 437 129 89   446 438 430 106 112 412 97 4 14 6 21 25 11 4 76 76  
B97D3 227 775 162 199 481 122 472 121 480 121 430   528 141 434 111 126 434 97 3 8 6 26 19 11 3 92 74  
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 cc-pCVQZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ Sadlej_pVTZ
Moller Plesset perturbation MP2 787 935 736 948 997 557 556 890 530 508 103 14 492 611 535 402 603 484 339 22 82 25 90 87 19 11 85 76 32
MP2=FULL 767 913 650 790 603 551 529 536 495 486 99 19 199 580 485 411 384 344 296 21 92 30 88 89 25 10 82 72 13
ROMP2 223 129 182 224 167 159 154 152 153 145 32 9 107 161 133 30 163 37 28 14 6 4 12 10   7 40 34  
MP3 39 28 26 26 533 20 431 24 20 22 99 22 155 178 159 22 22 22 22 8 23 16 30 33 15 14 78 67  
MP3=FULL   197 148 188 462 120 426 116 117 118 82   148 163 153   112 103   4 20 15 24 35 15 12 73 68  
MP4 67 803 36 39 586 22 25 85 525 26 80 20 180 216 401 20 208 131 20 22 23 11 27 22 3 12 72 58  
MP4=FULL 41 309 33 34 177 20 22 23 175 20 75 19 19 209 150 20 201 137 20 4 16 10 22 19 3 10 69 56  
B2PLYP 343 292 215 279 423 156 155 168 160 163 99 19 164 180 387 19 172 147 19 8 23 15 21 28 11 10 76 75  
B2PLYP=FULL 330 288 208 269 163 153 149 164 160 162 92 12 161 173 152 12 164 141 12 4 19 13 21 28 11 10 76 75  
B2PLYP=FULLultrafine 258 218 156 204 127 114 110 121 118 120 86   119 127 113   118 102   4 14 6 13 17   4 76 75  
Configuration interaction CID 42 737 561 720 553 20 23 514 26 28 96 22 22 109 96 24 20 22 24 6 22 17 27 32 17 14 77 71  
CID=FULL                                               2          
CISD 36 752 568 742 550 3 21 477 26 28 97 22 22 110 99 22 20 22 16 6 22 17 27 32 11 14 76 73  
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 cc-pCVQZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ Sadlej_pVTZ
Quadratic configuration interaction QCISD 77 991 657 821 553 477 496 562 528 486 100 20 191 581 509 22 229 179 22 21 42 20 34 31 11 14 77 68  
QCISD(T) 46 62 47 54 532 37 44 166 29 28 71 20 174 505 427 20 448 366 20 9 25 14 23 21   12 65 53  
QCISD(T)=FULL         106   104 2     52     122 87 89 124 85 85 4 12 6 16 20   6 61 48  
QCISD(TQ) 20 30 30 32 78 21 67 21 22 19 41 20 18 80 64 66 86 72 56               9 7  
QCISD(TQ)=FULL         69   61       24     69 54 56 76 59 40               8 4  
Coupled Cluster CCD 72 802 586 793 590 502 483 551 490 500 103 22 197 558 476 23 460 416 23 23 41 30 24 24 9 14 75 65  
CCSD 40 43 36 38 514 97 88 154 92 147 102 20 184 233 198 170 200 170 141 7 27 19 27 32 7 14 74 65  
CCSD=FULL 40 33 31 33 202 20 20 23 21 151 98 21 183 206 181 160 194 169 145 2 19 12 22 24 7 12 70 63  
CCSD(T) 42 115 45 46 400 155 130 174 123 97 115 20 170 557 464 255 518 422 189 18 58 21 89 76 6 14 65 53  
CCSD(T)=FULL 40 38 37 35 509 22 22 28 21 20 72 19 179 252 198 280 249 185 209 26 40 25 81 70 9 12 72 55  
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 cc-pCVQZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ 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 771 504 750 477 751 732 10   432
ROHF 7 9 7 9 13 13 10   62
density functional LSDA 39 20 33 18 30 30 9   21
BLYP 40 20 34 16 35 34 18 1 103
B1B95 303 58 27 17 23 22 8   81
B3LYP 1030 562 968 528 858 839 7   420
B3LYPultrafine 35 23 39 22 31 30 7   83
B3PW91 29 15 27 14 23 22 8   83
mPW1PW91 26 15 22 14 20 19 8   80
M06-2X 21 15 22 14 20 20 8   81
PBEPBE 44 25 38 22 36 37 11 1 447
PBEPBEultrafine 42 25 38 22 36 37 11 1 98
PBE1PBE 26 15 22 14 20 19 8   83
HSEh1PBE 26 15 27 14 20 19 8   81
TPSSh             8   90
wB97X-D 230 118 212 108 195 181 8   82
B97D3             9 1 90
Moller Plesset perturbation MP2 1090 599 1035 534 966 948 8   442
MP2=FULL 42 29 41 23 39 39 8   81
ROMP2 14 12 14 12 16 14 8   28
MP3 37 21 31 20 31 31 8   80
MP3=FULL             8   79
MP4 43 28 40 22 39 39 8   53
MP4=FULL 40 28 37 22 36 36 8   59
B2PLYP 37 21 36 20 33 32 8   82
B2PLYP=FULL 14 12 14 12 14 14 8   81
B2PLYP=FULLultrafine             8   81
Configuration interaction CID 40 21 35 20 33 32 8   81
CISD 42 21 35 20 35 35 8   83
Quadratic configuration interaction QCISD 43 21 40 20 38 38 8   83
QCISD(T) 47 26 44 22 43 43 8   57
QCISD(T)=FULL             7   47
QCISD(TQ) 38 24 34 21 32 32     19
QCISD(TQ)=FULL                 16
Coupled Cluster CCD 43 21 36 20 36 36 8   85
CCSD 44 21 38 20 37 37 8   84
CCSD=FULL 41 21 35 20 34 34 8   79
CCSD(T) 43 25 40 22 39 39 8   57
CCSD(T)=FULL 43 25 40 22 39 41 8   59
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.