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Bad Calculated Bond Lengths

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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 107
PM3 149
PM6 136
composite G2 89
G3 92
G3B3 61
G3MP2 6
G4 38
CBS-Q 103
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 aug-cc-pCVTZ daug-cc-pVTZ Sadlej_pVTZ
hartree fock HF 186 199 90 203 121 78 79 84 82 96 44 2 89 75 69 48 66 74 43   19 8 10 8 1   2
ROHF 10 61 30 32 18 15 17 19 17 6 3   10 22 21 10 14 12 10   2   2 1 1 1  
density functional LSDA 273 208 122 216 57 56 59 57 58 57 1 1 31 65 43 4 66 29 3   4 2 3 3 1    
SVWN 11 230 5 5 52 28 67 28 28 26 1 1 47 32 20 1 34 19 1   3 1 3 3 1    
BLYP 326 312 229 286 226 138 150 143 139 83 2 1 56 162 91 1 97 17 1 6 15 8 6 9 1 1  
B1B95 262 164 85 200 53 52 47 46 46 54     24 59 40 13 54 40 13   4 2 1 2      
B3LYP 294 241 133 232 67 66 73 69 52 51 8   82 88 39 21 76 43 21 2 6 2 7 4     2
B3LYPultrafine 11 44 5 3 55 20 26 28 1 1     32 36 22   36 36   2 3 1 1 2      
B3PW91 179 231 108 217 57 57 57 51 41 51     31 64 38   29 5     4 2 3 3      
mPW1PW91 192 228 76 204 52 51 54 48 44 48     27 54 32   47 19     4 2 2 3      
M06-2X 92 74 75 65 58 25 24 24 23 32 2 2 21 26 26 1 25 26 1   4 2 1 3 1    
PBEPBE 204 303 129 160 84 84 96 94 91 55 15   46 125 54 13 68 47 13 2 6 2 5 5      
PBEPBEultrafine 11 59 11 6 70 21 28 33 1       37 44 27   43 31   2 5 1 1 5      
PBE1PBE 92 36 34 63 49 20 22 21 21 22     24 27 18   28 18     3 1 1 3      
HSEh1PBE 95 192 36 68 54 23 57 24 24 25     26 32 48   29 20     4 2 2 3      
TPSSh 22 58 37 57 72 23 73 27 11 58     28 31 57   29 20   2 3 1   2 1    
wB97X-D 22 17 84 17 66 2 69 5 64 3     69 71 58   7 56     2     2      
B97D3 5 214 3 3 82   2 1 82       1 2 1   2 63         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 aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ Sadlej_pVTZ
Moller Plesset perturbation MP2 171 276 162 290 160 77 90 118 58 48 4 1 84 104 52 25 117 49 23 1 7 1 15 8 1   4
MP2=FULL 164 250 109 185 93 72 73 64 49 42 1   32 86 43 29 90 36 25   10 2 14 7      
ROMP2 35 28 28 42 16 16 14 12 14 11     8 14 6 1 15 1 1 4     1   1    
MP3 9 5 4 5 49 1 73 2 1 1 1 1 20 30 19 1 2 1 1   5 2 4 5 1    
MP3=FULL   18 10 19 71 4 73 6 6 3     19 27 20   7 4     4 1   3      
MP4 33 171 10 13 91 2 4 23 61 4 2 1 34 52 31 1 54 13 1 3 6 1 7 5 1    
MP4=FULL 10 73 7 8 29 1 2 1 33 1     2 48 16 1 48 9 1 2 6   3 4      
B2PLYP 68 57 37 56 54 18 25 25 25 16     24 30 48   34 18   2 4 2   2      
B2PLYP=FULL 61 56 35 51 18 18 23 24 24 17     24 28 15   31 15   2 3 1   2      
B2PLYP=FULLultrafine 25 23 13 21 11 6 11 10 10 2     11 13 4   14 4   2 2     2      
Configuration interaction CID 11 149 64 141 69 1 3 43 4 4 1 1 1 3 2 2 1 1 2   4 1 2 4 1    
CISD 15 160 67 143 61 1 1 35 4 4 1 1 1 3 2 1 1 1 1   4 1 2 4 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 aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ Sadlej_pVTZ
Quadratic configuration interaction QCISD 42 283 105 179 69 50 60 65 51 39 2 1 31 89 41 1 47 22 1   4 2 6 3 1    
QCISD(T) 12 23 17 18 87 7 15 30 7 7 1 1 36 66 29 1 65 20 1 4 4 2 8 3 1    
QCISD(T)=FULL         16   21             26 6 3 25 3 5 2 2   2 2      
QCISD(TQ) 4 5 5 7 4 1 3 1 1       1 8 2 2 12 4 1                
QCISD(TQ)=FULL         4   4             8 3 3 9 3 3                
Coupled Cluster CCD 38 175 77 170 84 45 49 53 35 43 2 1 26 68 30 2 53 26 2   6 2 5 4 1    
CCSD 10 14 11 13 65 3 3 19 3 13 1 1 25 42 25 10 33 19 9   4 1 5 3 1    
CCSD=FULL 10 7 6 8 25 1 1 1 1 9     23 30 19 9 30 16 11   3   3 2      
CCSD(T) 11 51 15 17 81 28 17 32 8 8 8 1 35 91 34 20 92 29 13 3 4 1 21 6 1    
CCSD(T)=FULL 10 11 10 9 54 2 2 5 1 1     34 55 16 19 56 10 15 4 3 1 15 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 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 223 67 203 60 206 204
ROHF 3   3   3 3
density functional LSDA 14 3 12 2 9 9
SVWN 10 3 8 2 5 5
BLYP 16 4 14 2 12 11
B1B95 167 22 10 1 6 5
B3LYP 300 94 266 83 235 226
B3LYPultrafine 11 3 9 2 7 6
B3PW91 9 2 8 1 7 6
mPW1PW91 8 2 7 1 6 5
M06-2X 7 2 7 1 6 6
PBEPBE 17 4 12 2 11 11
PBEPBEultrafine 15 4 12 2 11 11
PBE1PBE 8 2 7 1 6 5
HSEh1PBE 8 2 8 1 6 5
wB97X-D 20 3 20 5 16 18
Moller Plesset perturbation MP2 348 103 322 89 300 296
MP2=FULL 14 5 13 2 12 12
ROMP2 3 1 3 1 5 3
MP3 10 2 7 1 8 8
MP4 15 5 13 2 13 13
MP4=FULL 12 5 10 2 10 10
B2PLYP 9 2 8 1 6 5
B2PLYP=FULL 2   2   2 2
Configuration interaction CID 13 2 9 1 10 9
CISD 14 2 9 1 10 10
Quadratic configuration interaction QCISD 16 2 14 1 13 13
QCISD(T) 17 5 15 2 15 15
QCISD(TQ) 11 3 9 1 8 8
Coupled Cluster CCD 15 2 10 1 11 11
CCSD 16 2 12 1 12 12
CCSD=FULL 13 2 9 1 9 9
CCSD(T) 16 4 14 2 14 14
CCSD(T)=FULL 16 4 14 2 14 15
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.