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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 313
PM3 363
PM6 440
composite G2 377
G3 358
G3B3 361
G3MP2 2
G4 305
CBS-Q 378
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 476 504 396 480 636 360 348 365 360 370 67 11 389 371 343 270 336 331 264 8 74 14 17 12 2   12
ROHF 39 112 86 78 156 74 77 79 68 35 6 3 36 78 77 52 68 57 53   4 4 1        
density functional LSDA 587 508 421 559 352 349 349 346 347 345 13 13 58 365 345 145 358 252 128 16 8 6 3 1   2  
SVWN 32 594 22 19 263 58 368 56 56 55 13 13 13 60 56 13 60 52 13 2 6 6 3 1   2  
BLYP 669 666 533 627 426 425 432 427 426 380 15 14 72 464 371 14 117 14 14 18 11 8 5 1   2  
B1B95 543 451 372 495 343 339 313 338 333 337 12 12 53 356 330 224 303 242 192 18 23 16 9 8   2  
B3LYP 607 556 444 564 366 361 356 365 315 357 44 12 382 387 342 290 348 320 269 18 73 16 12 7   2 16
B3LYPultrafine 32 24 20 16 350 20 22 19 14 13 12 12 33 54 62 12 50 272 12 2 4 6       2  
B3PW91 446 539 414 540 364 354 350 354 318 356 12 12 60 369 340 12 56 12 12 18 13 8 3 1   2  
mPW1PW91 467 541 355 517 355 354 348 360 358 361 12 12 56 358 331 12 101 57 12 18 10 8 2 1   2  
M06-2X 105 86 63 82 374 59 58 59 58 58 14 14 56 59 54 13 57 54 13 10 8 8 1 1   2  
PBEPBE 493 657 401 468 387 382 378 378 381 364 48 12 67 431 358 230 106 113 216 16 21 8 5 1   2 12
PBEPBEultrafine 32 32 29 23 128 18 18 19 14 12 12 12 36 61 50 12 59 49 12 2 4 6 1 1   2  
PBE1PBE 102 56 56 73 359 52 49 53 51 52 12 12 53 54 49 12 52 48 12 2 4 6 1 1   2  
HSEh1PBE 108 84 60 80 340 58 55 59 59 58 12 12 57 61 56 12 58 54 12 10 10 8 2 1   2  
TPSSh   32 24 32 354 20 341 23         23 25 335   19 20     4 6       2  
Moller Plesset perturbation MP2 428 599 472 621 411 363 391 345 345 316 15 13 376 401 358 246 402 301 204 15 65 14 43 34 2 2 17
MP2=FULL 438 573 406 487 409 357 346 343 311 302 13 12 55 379 332 248 211 118 154 14 68 16 43 35 2 2  
ROMP2 83 79 79 90 78 75 71 66 68 66 8 8 38 73 56 23 73 24 21 12 4 4 1     2  
MP3 30 19 17 18 347 13 345 14 13 13 13 13 30 33 31 13 15 13 13 4 6 6 3 2   2  
MP3=FULL         356   330           19 21 20           4 6       2  
MP4 55 494 25 29 389 14 17 51 342 17 14 13 52 65 266 13 63 41 13 15 9 6 5 1   2  
MP4=FULL 22 72 14 15 55 11 13 12 52 11 10 10 13 60 45 11 58 40 11   4 6 1     2  
B2PLYP 24 21 17 21 306 14 14 16 16 14 2 2 16 18 274 2 18 14 2 4 6 6       2  
B2PLYP=FULL 23 21 17 21 14 14 14 16 16 14     16 18 13   18 13     4 6       2  
B2PLYP=FULLultrafine         18                                            
Configuration interaction CID 33 446 360 442 370 13 15 342 17 17 13 13 13 15 17 14 13 13 14 2 6 8 1 1   2  
CISD 32 446 361 446 367 1 14 319 17 17 13 13 13 15 17 13 13 13 7 2 6 8 1 1   2  
Quadratic configuration interaction QCISD 65 628 406 491 352 306 324 359 342 317 14 13 59 374 335 13 73 57 13 16 24 8 4 1   2  
QCISD(T) 33 38 32 37 365 25 31 53 21 20 13 13 60 338 294 13 292 254 13 4 9 6 6 1   2  
QCISD(T)=FULL         7   7             7 5 6 7 6 6                
QCISD(TQ) 12 21 21 23 18 14 16 14 14 12 12 12 12 18 14 14 17 15 14                
QCISD(TQ)=FULL         7   7             7 6 6 7 6 4                
Coupled Cluster CCD 61 480 369 480 372 328 319 353 322 325 14 13 55 362 308 14 285 269 14 16 20 16 3 1   2  
CCSD 27 27 24 27 317 18 17 55 16 17 13 13 51 72 60 46 55 47 44 4 9 8 3 1   2  
CCSD=FULL 31 23 21 23 53 13 13 14 14 13 12 12 51 53 48 47 51 44 46   4 6 1     2  
CCSD(T) 33 100 31 34 236 52 50 57 42 21 43 13 60 378 324 149 355 295 96 11 40 12 51 33 2 2  
CCSD(T)=FULL 31 27 26 26 316 15 15 16 14 13 12 12 62 99 88 143 102 79 97 19 23 14 43 32 2 2  

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 485 322 476 313 478 470
ROHF 5 8 5 8 11 11
density functional LSDA 33 17 28 16 25 25
SVWN 30 15 25 14 22 22
BLYP 34 18 29 15 31 30
B1B95 201 52 23 15 19 18
B3LYP 635 353 597 342 535 533
B3LYPultrafine 25 16 26 15 21 20
B3PW91 25 14 23 13 19 18
mPW1PW91 22 14 19 13 17 16
M06-2X 18 14 19 13 17 17
PBEPBE 31 17 27 15 25 26
PBEPBEultrafine 30 17 27 15 25 26
PBE1PBE 22 14 19 13 17 16
HSEh1PBE 22 14 23 13 17 16
Moller Plesset perturbation MP2 678 378 646 359 614 612
MP2=FULL 29 20 29 15 27 27
ROMP2 11 10 11 10 13 11
MP3 27 14 22 13 22 22
MP4 31 20 29 15 28 28
MP4=FULL 20 15 19 13 17 17
B2PLYP 6 2 6 2 5 5
B2PLYP=FULL 1   1   1 1
Configuration interaction CID 28 14 24 13 22 21
CISD 30 14 24 13 24 24
Quadratic configuration interaction QCISD 31 14 29 13 27 27
QCISD(T) 31 18 29 15 28 28
QCISD(TQ) 28 16 25 14 23 23
Coupled Cluster CCD 31 14 25 13 25 25
CCSD 27 14 24 13 23 23
CCSD=FULL 30 14 25 13 24 24
CCSD(T) 31 17 29 15 28 28
CCSD(T)=FULL 31 17 29 15 28 30
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.