National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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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 620
PM3 931
PM6 625
composite G2 605
G3 583
G3B3 584
G3MP2 103
G4 462
CBS-Q 614
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 cc-pV(Q+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ cc-pCVQZ aug-cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 859 866 677 820 829 607 579 610 599 617 211 16 551 627 564 474 561 543 451 13 112 3 39 61 56 16 26 18 119 451
ROHF 64 313 258 262 316 220 215 225 206 57 101 3 163 234 220 180 200 177 166 2 18 6 18 19 27 16 13   80 71
density functional LSDA 816 719 617 778 486 506 506 482 502 509 39 18 150 541 497 188 530 367 170 24 33 3 24 27 38 16 27 1 23 23
BLYP 1216 1178 922 1121 1144 741 747 752 743 649 170 17 340 825 643 17 386 206 17 36 46 3 32 47 49 18 29 1 183 144
B1B95 1001 423 666 863 591 580 528 587 576 591 128 17 239 605 551 288 518 430 249 28 48 3 36 40 49 16 23   108 99
B3LYP 1093 982 756 982 618 611 601 634 567 612 202 17 561 670 582 493 606 564 476 28 104 3 38 54 58 18 26 20 138 123
B3LYPultrafine 44 356 31 26 598 202 202 219 25 160 152 23 237 282 244 23 258 431 23 9 24 3 23 20 29 3 26 1 138 123
B3PW91 916 946 698 933 600 583 571 592 550 614 146 17 258 620 567 17 239 173 17 26 36 3 26 32 41 16 24 1 125 118
mPW1PW91 924 949 635 894 595 595 574 611 599 618 142 17 243 600 554 17 300 236 17 28 33 3 26 31 39 16 24 1 124 119
M06-2X 463 418 663 382 560 262 234 253 248 270 506 20 243 251 245 18 234 232 18 17 31 3 26 29 38 13 26 1 122 120
PBEPBE 1019 1160 738 924 665 653 650 660 653 623 268 21 304 759 610 309 366 309 291 27 44 3 26 41 41 16 22 16 158 126
PBEPBEultrafine 42 411 42 34 361 219 221 225 23 161 155 21 264 325 251 21 302 236 21 10 24 3 21 26 31 3 22 1 159 127
PBE1PBE 484 241 288 378 518 240 227 251 250 256 144 17 240 256 232 17 234 224 17 9 26 3 23 30 39 16 24 1 124 119
HSEh1PBE 493 781 293 394 552 246 490 254 257 264 141 17 246 266 487 17 243 227 17 17 33 3 26 31 39 16 24 1 125 119
TPSSh 362 387 269 365 519 212 495 216 177 478 139   220 248 492 159 216 188 145 7 24 3 23 28 39 16 28 1 136 121
wB97X-D 342 283 559 263 511 170 487 173 497 181 135   506 502 489 153 163 465 139 7 19   14 26 34 13 18 1 124 118
B97D3 337 905 234 302 557 178 555 180 557 173 501   598 214 507 163 198 488 145 6 13 3 14 34 28 16 17 1 160 478
B97D3ultrafine                                   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 daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 893 1048 820 1066 1072 623 629 963 594 564 155 16 558 689 597 458 682 533 389 25 87 3 33 105 102 24 25 37 151 118
MP2=FULL 874 1027 732 902 668 614 590 597 552 543 147 21 258 658 541 468 460 391 343 24 97 3 38 103 104 30 24 16 145 115
ROMP2 264 173 228 283 209 202 197 192 193 176 61 9 145 205 162 30 202 37 28 20 11 3 8 21 15 3 12   78 57
MP3 40 30 28 28 569 22 449 26 22 24 107 24 167 192 169 24 24 24 24 11 25   24 35 42 17 28 1 86 74
MP3=FULL   210 157 200 478 129 441 124 126 128 88   158 174 162   122 110   7 22   20 29 39 17 23 1 80 75
MP4 72 851 38 41 633 24 27 89 564 29 89 22 197 237 419 22 227 142 22 22 29 3 20 34 31 8 26 1 80 65
MP4=FULL 42 333 35 36 196 22 24 25 193 22 84 21 21 229 164 22 220 149 22 7 22 3 19 30 28 8 24 1 77 63
B2PLYP 440 391 283 381 479 208 209 221 211 213 147 21 219 245 442 21 240 200 21 11 28 3 23 29 37 16 24 1 140 117
B2PLYP=FULL 426 386 274 366 215 203 200 213 208 214 138 12 214 236 201 12 231 184 12 7 24 3 21 29 37 16 24 1 141 117
B2PLYP=FULLultrafine 355 314 221 300 560 165 160 171 167 172 132   173 603 529   187 492   7 19 3 18 19 24 3 20 1 141 117
Configuration interaction CID 45 817 617 801 607 22 25 567 28 30 140 24 24 161 145 26 22 24 26 9 24   19 32 38 19 22 1 124 110
CID=FULL                                                 2          
CISD 39 834 624 824 602 3 23 528 28 30 139 24 24 163 148 24 22 24 18 9 24   22 32 38 13 25 1 124 114
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 daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD 80 1085 725 909 606 523 550 615 579 536 152 22 236 634 562 24 282 219 24 21 47 3 28 39 40 16 28 1 122 102
QCISD(T) 48 65 49 56 591 39 46 222 32 31 121 22 223 569 478 22 510 406 22 12 30 3 22 29 28 3 26 1 122 85
QCISD(T)=FULL         158   155 4     94     185 134 135 189 126 125 7 17 3 14 27 29 3 20 1 116 81
QCISD(TQ) 21 32 32 34 82 23 71 23 24 21 44 22 20 83 67 69 90 75 59                   9 8
QCISD(TQ)=FULL         70   62       25     70 55 57 79 60 41                   8 5
Coupled Cluster CCD 75 880 645 876 644 553 535 603 540 550 151 24 245 611 525 25 513 457 25 23 46   38 29 33 11 28 1 127 103
CCSD 41 46 38 40 569 144 138 207 145 196 154 22 232 289 246 212 253 210 178 10 32 3 27 32 41 9 28 1 126 103
CCSD=FULL 41 35 33 35 249 22 22 25 23 201 144 23 231 260 228 202 249 208 180 5 24   20 27 31 9 26 1 114 95
CCSD(T) 44 121 47 48 458 207 188 231 182 147 166 22 221 625 517 300 581 467 228 21 63 3 29 99 87 9 28 1 123 92
CCSD(T)=FULL 41 40 39 37 586 24 24 32 23 22 122 21 230 314 251 324 311 228 247 26 45 3 33 91 82 14 26 1 124 96
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 daug-cc-pVDZ daug-cc-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 872 554 853 526 848 832 13   495
ROHF 7 9 7 9 13 13 14   87
density functional LSDA 42 22 36 20 32 32 12   22
BLYP 41 22 37 18 38 37 30 1 162
B1B95 317 61 29 19 25 24 11   126
B3LYP 1160 618 1092 584 972 957 12   476
B3LYPultrafine 38 25 41 24 33 32 12   128
B3PW91 31 17 29 16 25 24 11   128
mPW1PW91 28 17 24 16 22 21 11   125
M06-2X 23 17 24 16 22 22 11   126
PBEPBE 47 27 41 24 38 39 15 1 510
PBEPBEultrafine 45 27 41 24 38 39 15 1 146
PBE1PBE 28 17 24 16 22 21 11   129
HSEh1PBE 28 17 29 16 22 21 11   127
TPSSh             11   134
wB97X-D 335 162 314 152 289 275 11   127
B97D3             15 1 141
Moller Plesset perturbation MP2 1212 666 1157 601 1081 1064 11   500
MP2=FULL 43 32 42 25 40 40 11   126
ROMP2 14 12 14 12 16 14 11   54
MP3 40 23 33 22 33 33 11   85
MP3=FULL             11   83
MP4 44 31 41 24 40 40 12   56
MP4=FULL 41 31 38 24 37 37 12   62
B2PLYP 39 23 40 22 36 35 11   127
B2PLYP=FULL 14 12 14 12 14 14 11   126
B2PLYP=FULLultrafine             11   126
Configuration interaction CID 43 23 37 22 35 34 11   119
CISD 45 23 37 22 37 37 11   122
Quadratic configuration interaction QCISD 44 23 43 22 40 40 11   126
QCISD(T) 48 29 47 24 46 46 11   100
QCISD(T)=FULL             10   88
QCISD(TQ) 39 27 37 23 35 35     20
QCISD(TQ)=FULL                 17
Coupled Cluster CCD 46 23 38 22 38 38 11   128
CCSD 45 23 41 22 39 39 11   125
CCSD=FULL 42 23 38 22 36 36 11   120
CCSD(T) 44 27 43 24 42 42 11   100
CCSD(T)=FULL 44 27 43 24 42 44 11   103
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.