National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
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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 470
PM3 557
PM6 515
composite G2 492
G3 471
G3B3 471
G3MP2 65
G4 380
CBS-Q 505
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 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 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 664 671 538 632 718 481 459 487 479 489 105 10 453 379 487 449 356 438 427 338 12 95 25 41 33 4 10 20 17 11
ROHF 57 217 177 171 240 153 151 160 140 49 33 3 98 18 162 155 116 131 114 106 2 11 9 11 15   4 21 12  
density functional LSDA 740 654 563 708 442 455 451 434 451 457 30 14 130 17 488 445 160 476 324 142 20 18 10 12 17   13 17 17  
BLYP 930 906 714 862 953 568 577 567 564 510 41 15 175 28 628 495 15 225 84 15 27 27 18 23 24   11 27 25  
B1B95 766 254 523 671 462 456 415 456 450 460 33 13 134 24 468 437 257 405 333 217 24 35 22 24 28   10 23 17  
B3LYP 834 754 601 763 497 484 478 495 440 480 96 13 448 368 515 464 378 469 445 360 24 94 24 33 33   12 25 23 17
B3LYPultrafine 40 156 29 22 470 93 98 99 21 43 43 19 118 24 145 129 19 136 339 19 6 11 11 15 18   12 25 23  
B3PW91 674 736 562 732 479 463 462 475 431 482 37 13 144 24 485 450 13 130 69 13 22 21 12 16 19   10 23 23  
mPW1PW91 693 734 499 696 473 472 459 478 472 485 34 13 136 23 465 434 13 190 127 13 24 18 12 15 17   10 23 23  
M06-2X 254 224 543 202 450 139 128 134 131 147 32 14 132 23 131 137 14 126 129 14 14 16 12 14 17   11 23 23  
PBEPBE 743 900 556 675 518 511 514 513 513 487 101 19 164 391 591 473 269 222 201 252 23 31 12 21 19   8 27 23 13
PBEPBEultrafine 40 189 37 30 226 97 104 104 21 42 43 19 127 27 172 129 19 164 128 19 7 11 9 17 19   8 27 23  
PBE1PBE 259 101 157 199 420 129 122 131 129 135 35 13 133 24 131 122 13 125 116 13 6 11 9 14 17   10 23 23  
HSEh1PBE 267 598 162 211 429 133 398 136 137 142 32 13 138 24 141 389 13 132 120 13 14 18 12 15 17   10 23 23  
TPSSh 110 176 133 176 409 96 397 105 61 364 29   107 23 113 387 51 102 90 44 4 11 11 13 18   13 23 23  
wB97X-D 110 94 431 88 397 56 379 55 386 60 31   394 25 383 380 49 52 369 40 4 6 2 11 13   4 23 23  
B97D3 84 633 66 82 410 49 406 47 412 50 383   52 24 53 383 45 49 391 41 3   2 14 7   2 25 23  
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 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 655 797 634 828 922 488 493 819 465 441 41 14 451 385 537 464 338 538 425 280 21 74 19 79 69 4 11 26 23 32
MP2=FULL 630 775 548 669 532 482 469 472 432 420 43 19 144 23 510 420 346 323 304 235 20 81 24 77 72 4 10 26 23 13
ROMP2 186 105 157 193 140 137 133 128 129 123 14 9 87 8 134 111 29 138 36 27 14 4 4 12 10   7 18 15  
MP3 38 26 24 24 463 20 400 21 20 20 45 20 106 27 119 105 20 22 20 20 8 15 12 19 20   13 25 23  
MP3=FULL   100 75 97 417 61 387 59 59 59 29   101 24 107 101   57 52   4 12 11 14 19   12 25 23  
MP4 65 667 34 37 497 21 24 79 439 25 32 20 129 13 156 344 20 153 88 20 21 17 9 25 19   11 20 17  
MP4=FULL 40 216 31 32 125 20 22 21 124 20 30 19 19 12 152 106 20 147 97 20 4 12 8 21 18   10 20 17  
B2PLYP 208 177 140 175 380 98 107 105 105 104 42 19 109 23 117 341 19 116 97 19 8 14 10 13 16   10 25 23  
B2PLYP=FULL 195 178 134 165 102 95 99 103 100 101 35 12 106 23 111 92 12 109 87 12 4 11 9 13 16   10 25 23  
B2PLYP=FULLultrafine 115 105 79 101 64 56 58 60 58 58 29   64 23 65 53   63 48   4 6 2 11 13   4 25 23  
Configuration interaction CID 41 620 484 610 487 20 23 452 24 25 42 20 20 26 46 44 20 20 20 20 6 14 13 17 20   13 23 23  
CID=FULL                                                 2          
CISD 34 632 485 624 483 3 21 414 24 25 44 20 20 26 46 44 20 20 20 14 6 14 13 17 20   13 23 23  
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 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 73 850 565 696 483 411 438 489 460 420 43 20 141 26 506 448 20 165 133 20 20 34 14 22 19   13 21 23  
QCISD(T) 45 51 44 50 473 34 40 120 28 27 32 20 133 13 434 373 20 389 320 20 8 17 10 22 19   11 20 17  
QCISD(T)=FULL         69   71       19     12 80 57 60 82 54 58 4 6 4 16 17   6 20 17  
QCISD(TQ) 18 28 28 30 66 21 59 21 21 19 31 19 18 12 67 55 56 73 61 49                    
QCISD(TQ)=FULL         59   52       19     12 59 48 50 65 52 36                    
Coupled Cluster CCD 69 670 501 673 515 430 418 476 423 427 45 20 141 26 479 406 21 391 356 21 22 33 24 20 18   13 19 17  
CCSD 39 37 33 35 438 40 38 93 36 90 43 20 131 26 164 146 114 141 122 101 6 17 13 21 25   13 20 17  
CCSD=FULL 39 30 28 30 138 20 20 21 21 91 42 19 130 24 141 127 111 136 118 105 2 11 8 18 18   12 20 17  
CCSD(T) 41 105 41 42 335 116 86 127 75 54 80 20 129 13 488 413 213 460 376 153 17 52 17 88 73 4 13 20 17  
CCSD(T)=FULL 39 36 35 33 413 22 22 25 21 20 32 19 131 12 192 155 214 195 145 158 25 34 21 80 68 4 12 20 17  
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 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)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 20 17   11 667 443 650 423 646 637
ROHF 21 12     7 9 7 9 13 13
density functional LSDA 17 17     38 19 33 18 30 30
BLYP 27 25     37 20 32 16 33 32
B1B95 23 17     282 57 27 17 23 22
B3LYP 25 23   17 885 488 831 459 737 728
B3LYPultrafine 25 23     35 23 39 22 31 30
B3PW91 23 23     29 15 27 14 23 22
mPW1PW91 23 23     26 15 22 14 20 19
M06-2X 23 23     21 15 22 14 20 20
PBEPBE 27 23   13 41 24 36 22 34 35
PBEPBEultrafine 27 23     39 24 36 22 34 35
PBE1PBE 23 23     26 15 22 14 20 19
HSEh1PBE 23 23     26 15 27 14 20 19
TPSSh 23 23                
wB97X-D 23 23     111 51 104 51 91 89
B97D3 25 23                
Moller Plesset perturbation MP2 26 23   32 930 521 892 472 828 812
MP2=FULL 26 23   13 38 28 38 23 36 36
ROMP2 18 15     14 12 14 12 16 14
MP3 25 23     34 21 29 20 29 29
MP3=FULL 25 23                
MP4 20 17     40 27 38 22 37 37
MP4=FULL 20 17     37 27 35 22 34 34
B2PLYP 25 23     32 21 31 20 28 27
B2PLYP=FULL 25 23     13 12 13 12 13 13
B2PLYP=FULLultrafine 25 23                
Configuration interaction CID 23 23     37 21 33 20 31 30
CISD 23 23     39 21 33 20 33 33
Quadratic configuration interaction QCISD 21 23     40 21 38 20 36 36
QCISD(T) 20 17     44 25 42 22 41 41
QCISD(T)=FULL 20 17                
QCISD(TQ)         35 23 32 21 30 30
Coupled Cluster CCD 19 17     40 21 34 20 34 34
CCSD 20 17     40 21 35 20 34 34
CCSD=FULL 20 17     37 21 32 20 31 31
CCSD(T) 20 17     40 24 38 22 37 37
CCSD(T)=FULL 20 17     40 24 38 22 37 39
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.