National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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 415
PM3 458
PM6 485
composite G2 439
G3 421
G3B3 414
G3MP2 33
G4 346
CBS-Q 454
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 Sadlej_pVTZ
hartree fock HF 582 595 465 563 668 427 412 435 427 434 82 12 415 439 401 310 398 386 302 8 84 19 29 23 4 2 13
ROHF 52 163 123 115 193 103 105 112 93 44 13 3 52 113 110 73 93 82 74   8 6 1 3   2  
density functional LSDA 694 620 514 642 409 414 410 398 408 411 14 14 87 438 402 150 425 287 133 18 11 7 5 8   5  
SVWN 34 646 24 20 288 91 393 86 86 89 14 14 371 98 82 14 95 79 14 2 9 7 5 8   5  
BLYP 807 787 635 739 907 502 512 506 503 452 16 15 112 555 441 15 159 36 15 24 20 13 7 14   4  
B1B95 667 546 452 590 405 401 374 401 396 402 13 13 83 418 387 239 358 303 205 20 30 19 13 17   4  
B3LYP 734 662 529 666 434 428 423 439 384 423 64 13 409 458 405 324 417 396 313 22 83 19 20 21   4 17
B3LYPultrafine 34 75 23 18 417 46 51 52 15 14 13 13 67 91 81 13 87 308 13 4 7 7 2 7   4  
B3PW91 571 642 496 640 427 411 414 422 381 423 13 13 90 434 399 13 80 33 13 20 16 9 5 8   4  
mPW1PW91 590 644 434 613 419 418 411 423 419 427 13 13 86 415 384 13 144 87 13 20 13 9 4 6   4  
M06-2X 171 145 457 131 410 88 85 87 86 105 16 16 83 86 98 14 84 98 14 10 11 9 3 6   5  
PBEPBE 634 785 478 562 459 452 450 452 453 432 69 13 104 518 423 245 158 156 231 20 28 9 7 10   4 13
PBEPBEultrafine 34 96 33 26 170 46 49 54 15 13 13 13 70 106 82 13 102 83 13 4 9 7 3 10   4  
PBE1PBE 169 100 98 128 383 80 78 82 80 83 13 13 82 82 76 13 80 75 13 2 7 7 3 6   4  
HSEh1PBE 175 550 103 136 381 86 363 89 89 90 13 13 87 91 365 13 86 81 13 10 13 9 4 6   4  
TPSSh 17 90 69 92 376 51 364 56 10 348     57 62 355 2 56 50 2 2 7 7 2 7   5  
wB97X-D 20 15 417 15 385 4 5 6 378 5     6 6 372   6 359     2     2      
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 Sadlej_pVTZ
Moller Plesset perturbation MP2 556 712 563 737 866 433 435 771 412 392 19 14 413 479 413 291 484 382 243 17 72 17 67 59 4 5 32
MP2=FULL 537 688 474 578 476 426 414 417 378 369 14 13 92 456 377 296 272 266 193 16 76 19 65 60 4 4 13
ROMP2 137 116 117 140 107 106 102 96 98 94 9 9 58 102 82 26 104 33 24 12 4 4 1 1   5  
MP3 32 22 20 20 406 14 367 15 14 14 14 14 57 69 56 14 16 14 14 4 10 7 7 9   5  
MP3=FULL   12 8 15 378 6 353 8 8 5     51 61 55   8 8     8 7 2 8   4  
MP4 58 580 30 33 458 15 18 73 402 18 15 14 89 110 312 14 112 63 14 19 15 7 9 10   5  
MP4=FULL 34 140 27 28 90 14 16 15 92 14 13 13 13 106 74 14 104 62 14 2 10 6 5 9   4  
B2PLYP 123 97 77 98 348 53 61 61 63 64 13 13 60 67 321 13 70 66 13 6 9 7 2 5   4  
B2PLYP=FULL 108 97 71 88 51 50 55 58 57 53 6 6 57 61 50 6 63 50 6 2 7 7 2 5   4  
B2PLYP=FULLultrafine 28 19 13 21 13 8 12 12 12 7     12 12 8   13 8   2 2     2      
Configuration interaction CID 35 523 416 516 430 14 17 401 18 18 14 14 14 17 20 16 14 14 16 2 10 9 5 9   5  
CISD 34 530 418 523 425 1 15 364 18 18 14 14 14 17 20 14 14 14 8 2 10 9 5 9   5  
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 Sadlej_pVTZ
Quadratic configuration interaction QCISD 66 747 486 586 436 364 390 436 411 376 15 14 93 450 409 14 118 101 14 18 29 9 8 8   5  
QCISD(T) 35 44 38 40 436 28 34 84 22 21 14 14 97 397 339 14 346 285 14 6 12 7 10 8   5  
QCISD(T)=FULL         37   40             45 25 24 45 23 27 2 2   4 6      
QCISD(TQ) 12 24 24 26 35 15 31 15 15 13 13 13 12 37 29 27 40 34 25                
QCISD(TQ)=FULL         26   23             28 19 20 30 23 14                
Coupled Cluster CCD 62 569 431 566 467 377 369 423 372 373 15 14 89 428 356 15 343 310 15 18 28 19 7 7   5  
CCSD 33 33 29 31 396 21 20 78 17 48 14 14 83 113 103 64 93 87 62 4 12 8 7 14   5  
CCSD=FULL 33 26 24 26 95 14 14 15 15 47 13 13 82 91 89 63 88 86 65   7 6 5 7   4  
CCSD(T) 35 106 36 37 299 81 54 88 44 22 62 14 94 451 379 177 423 342 123 15 47 12 75 61 4 5  
CCSD(T)=FULL 33 32 31 29 375 16 16 19 15 14 13 13 95 154 127 176 162 117 127 23 29 16 67 56 4 4  
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 Sadlej_pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 590 399 570 379 570 564
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 259 57 27 17 23 22
B3LYP 761 436 707 408 638 643
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 23 4 18 6 15 17
Moller Plesset perturbation MP2 820 467 780 428 734 732
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 25 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) 36 19 34 16 33 33
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.