National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
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 441
PM3 483
PM6 513
composite G2 472
G3 452
G3B3 451
G3MP2 51
G4 375
CBS-Q 486
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-pVTZ Sadlej_pVTZ
hartree fock HF 631 630 506 599 698 460 440 466 458 468 84 12 444 468 433 339 422 413 325 8 87 20 34 30 4 6 13 13
ROHF 54 187 149 142 218 128 127 138 119 46 13 3 81 138 135 101 113 101 96   8 6 8 12   2 11  
density functional LSDA 748 658 548 681 441 440 436 433 437 442 18 14 121 465 431 157 453 318 140 18 14 8 8 13   9 13  
SVWN 34 688 24 20 319 122 425 120 120 123 18 14 371 130 114 14 128 108 14 2 11 7 8 13   9 19  
BLYP 856 835 676 795 926 536 547 539 536 481 20 15 152 589 470 15 187 65 15 24 23 14 15 21   8 21  
B1B95 715 586 491 622 436 432 396 432 427 434 15 13 116 446 417 254 385 325 215 20 33 20 20 26   8 13  
B3LYP 781 704 564 703 461 455 450 466 411 454 68 13 434 488 433 360 445 423 337 22 86 20 29 31   8 19 17
B3LYPultrafine 34 118 23 18 444 74 79 80 15 14 17 13 97 125 111 13 119 333 13 4 9 7 10 16   8 19  
B3PW91 620 683 528 673 454 444 440 448 407 455 17 13 125 462 428 13 103 53 13 20 19 10 12 17   8 19  
mPW1PW91 639 682 467 646 448 447 437 454 450 459 15 13 119 449 420 13 169 114 13 20 16 10 11 15   8 19  
M06-2X 219 187 475 170 440 124 115 121 119 135 18 16 116 117 126 14 114 119 14 10 14 10 10 15   9 19  
PBEPBE 684 831 524 613 489 482 485 484 485 461 73 13 141 551 450 258 195 187 242 20 29 10 14 17   6 19 13
PBEPBEultrafine 34 141 33 26 197 78 85 86 15 13 17 13 104 142 112 13 137 114 13 4 9 7 10 17   6 19  
PBE1PBE 219 137 135 167 410 113 108 117 115 118 17 13 115 116 109 13 112 103 13 2 9 7 10 15   8 19  
HSEh1PBE 225 573 140 176 413 117 386 123 123 125 15 13 120 125 381 13 118 109 13 10 16 10 11 15   8 19  
TPSSh 66 138 109 135 403 80 391 85 38 361 4   88 95 382 31 87 78 26 2 9 7 9 16   9 19  
wB97X-D 68 58 430 51 396 33 382 36 390 37 4   394 384 383 29 34 369 23   4   7 11   2 19  
B97D3 35 613 28 26 408 19 22 19 408 21 4   20 22 19 19 21 368 17       8 7     19  
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-pVTZ Sadlej_pVTZ
Moller Plesset perturbation MP2 604 760 603 772 886 461 466 792 442 420 23 14 440 509 441 317 514 410 270 17 74 17 75 69 4 9 19 32
MP2=FULL 583 735 520 617 504 454 442 448 409 399 18 13 127 483 405 324 307 287 223 16 79 20 73 70 4 8 19 13
ROMP2 168 147 147 169 130 129 125 120 122 116 13 9 88 125 104 27 128 34 25 12 4 4 8 10   7 11  
MP3 32 22 20 20 437 14 401 15 14 14 18 14 88 99 88 14 16 14 14 4 13 8 14 18   9 19  
MP3=FULL   54 48 53 409 39 382 41 41 38 4   83 90 87   38 36     10 7 9 17   8 19  
MP4 58 628 30 33 487 15 18 77 437 18 19 14 123 147 347 14 145 92 14 19 17 7 17 19   9 19  
MP4=FULL 34 186 27 28 122 14 16 15 123 14 17 13 13 143 105 14 137 93 14 2 12 6 13 18   8 19  
B2PLYP 171 143 116 135 375 83 86 89 91 90 17 13 92 99 344 13 100 87 13 6 12 8 9 14   8 19  
B2PLYP=FULL 158 134 110 125 77 80 78 87 86 85 10 6 89 93 80 6 93 77 6 2 9 7 9 14   8 19  
B2PLYP=FULLultrafine 76 65 51 58 43 37 41 40 40 38 4   43 44 37   43 34   2 4   7 11   2 19  
Configuration interaction CID 35 566 460 558 461 14 17 431 18 18 16 14 14 17 20 16 14 14 16 2 12 9 12 18   9 19  
CISD 34 578 462 564 456 1 15 399 18 18 18 14 14 17 20 14 14 14 8 2 12 9 12 18   9 19  
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-pVTZ Sadlej_pVTZ
Quadratic configuration interaction QCISD 66 789 528 632 463 397 418 467 442 406 19 14 126 477 438 14 148 124 14 18 32 10 16 17   9 19  
QCISD(T) 39 46 40 42 466 28 34 109 22 21 18 14 130 431 374 14 381 320 14 6 15 8 18 17   9 19  
QCISD(T)=FULL         66   69       4     75 54 53 73 49 51 2 4   12 15   2 19  
QCISD(TQ) 12 24 24 26 53 15 52 15 15 13 17 13 12 60 51 50 63 51 43                  
QCISD(TQ)=FULL         51   45       4     52 42 44 54 45 32                  
Coupled Cluster CCD 62 616 477 610 498 413 402 454 409 410 19 14 124 462 393 15 378 346 15 18 31 20 15 16   9 13  
CCSD 33 33 29 31 422 21 20 78 17 72 18 14 116 144 130 95 124 109 88 4 15 9 15 23   9 13  
CCSD=FULL 33 26 24 26 121 14 14 15 15 73 17 13 114 121 115 94 119 106 91   9 6 13 16   8 13  
CCSD(T) 35 107 36 37 326 104 74 113 64 40 66 14 127 479 408 210 454 376 150 15 50 13 84 71 4 9 19  
CCSD(T)=FULL 33 32 31 29 402 16 16 19 15 14 17 13 128 180 152 205 188 140 155 23 32 17 76 66 4 8 19  
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-pVTZ Sadlej_pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 626 426 604 407 606 601
ROHF 6 9 6 9 12 12
density functional LSDA 38 19 33 18 30 30
SVWN 32 16 27 15 24 24
BLYP 39 20 34 16 35 34
B1B95 262 57 27 17 23 22
B3LYP 804 462 757 439 677 676
B3LYPultrafine 29 17 30 16 25 24
B3PW91 29 15 27 14 23 22
mPW1PW91 26 15 22 14 20 19
M06-2X 21 15 22 14 20 20
PBEPBE 37 18 32 16 30 31
PBEPBEultrafine 35 18 32 16 30 31
PBE1PBE 26 15 22 14 20 19
HSEh1PBE 26 15 27 14 20 19
wB97X-D 66 30 56 31 49 52
Moller Plesset perturbation MP2 861 496 823 456 775 770
MP2=FULL 34 22 34 17 32 32
ROMP2 13 12 13 12 15 13
MP3 30 15 25 14 25 25
MP4 36 21 34 16 33 33
MP4=FULL 33 21 31 16 30 30
B2PLYP 28 15 27 14 24 23
B2PLYP=FULL 7 6 7 6 7 7
Configuration interaction CID 33 15 29 14 27 26
CISD 35 15 29 14 29 29
Quadratic configuration interaction QCISD 36 15 34 14 32 32
QCISD(T) 40 19 38 16 37 37
QCISD(TQ) 31 17 28 15 26 26
Coupled Cluster CCD 36 15 30 14 30 30
CCSD 36 15 31 14 30 30
CCSD=FULL 33 15 28 14 27 27
CCSD(T) 36 18 34 16 33 33
CCSD(T)=FULL 36 18 34 16 33 35
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.