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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 0.100 Å from experimental bond lengths.
Click on an entry for the list of molecules and bonds.
Methods with predefined basis sets
semi-empirical AM1 60
PM3 85
PM6 70
composite G2 48
G3 54
G3B3 21
G3MP2 3
G4 17
CBS-Q 62
molecular mechanics DREIDING 2

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 aug-cc-pCVTZ daug-cc-pVDZ
hartree fock HF 90 119 55 121 54 35 42 36 29 32 14 1 49 37 27 23 19 25 29 15   6 1 2 2 1  
ROHF 6 27 13 19 10 8 7 4 4 3 2   5 1 5 5 3 1 3 2           1 1
density functional LSDA 130 75 33 116 25 25 23 20 21 25 1 1 8   19 20 2 20 15 2   3 1   2    
BLYP 179 181 69 172 71 39 43 43 42 30 1   30 1 38 25   26 7   2 3 1 2 2    
B1B95 126 12 34 129 30 28 23 23 21 22     12   21 21 4 20 19 4   3 1   2    
B3LYP 142 136 41 152 27 25 26 23 14 19 9   33 33 17 20 5 16 21 7   8 1   2    
B3LYPultrafine 2 33 1 1 23 7 9 6         10   7 9   7 15     3 1   2    
B3PW91 92 135 37 138 30 28 29 22 15 23     12   19 21   13 4     3 1   2    
mPW1PW91 102 132 32 131 28 26 29 24 20 23     12   17 18   18 9     3 1   2    
M06-2X 52 42 52 52 37 14 15 12 11 14 1 1 12   11 12 1 11 11 1   3 1 1 3 1  
PBEPBE 122 169 40 106 31 28 30 31 30 27 11   19 38 28 20 4 14 18 4   3 1 1 2    
PBEPBEultrafine 4 39 2 1 25 8 8 11         16   13 8   10 8     3 1   2    
PBE1PBE 54 5 14 50 28 11 11 9 8 9     11   8 8   8 8     3 1   2    
HSEh1PBE 59 112 16 54 30 12 40 11 10 10     13   9 30   8 9     3 1   2    
TPSSh 26 46 16 44 35 10 35 9 3 30     11   9 29   9 8     3 1   2    
wB97X-D 26 19 42 22 38 3 38 2 34 3 1   42 1 37 34 1 2 31     2     2    
B97D3 13 96 8 11 43 3 43 1 39 2 37   4 1 1 38 1 1 25 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 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 aug-cc-pCVTZ daug-cc-pVDZ
Moller Plesset perturbation MP2 93 168 51 188 86 37 40 64 24 34     46 44 31 28 8 26 28 7   5 1 2 3    
MP2=FULL 89 157 41 130 47 37 39 27 19 30     15   25 23 10 21 26 8   5 1 1 3    
ROMP2 20 7 11 26 4 4 3 1 1 2     3   1 1   1                  
MP3 2 2 1 1 25   38           12   10 9   1       3 1 1 2    
MP3=FULL   22 7 25 38 5 38 2 2 3     11   9 8   2 2     3 1   2    
MP4 12 118 2 4 35     7 18 1     17   15 10   17 2     3 1 1 2    
MP4=FULL 3 53 1 2 12       12 1     1   16 5 1 15 2 1   3     2    
B2PLYP 44 41 15 38 29 8 10 7 7 8     10   8 27   7 8     3 1   2    
B2PLYP=FULL 40 41 16 34 11 8 10 7 7 6     10   8 6   7 6     3 1   2    
B2PLYP=FULLultrafine 25 22 7 23 6 4 4 3 3 2     6   3 2   3 2     2     2    
Configuration interaction CID 3 88 26 94 34     19   1 1 1 1   1     1       1 1 1      
CISD 4 100 30 96 35 2   13   1 1 1 1   1     1       1 1 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 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 aug-cc-pCVTZ daug-cc-pVDZ
Quadratic configuration interaction QCISD 18 187 36 126 37 25 27 20 14 16 1 1 16   20 21   11 11     3 1 1 2    
QCISD(T) 2 13 8 10 37 4 9 8 3 2 1 1 15   16 8   15 4     3 1 1 2    
QCISD(T)=FULL         7   5               8 2   5   1   2     2    
QCISD(TQ) 2 2 1 1 1                                            
QCISD(TQ)=FULL         2                     1     1                
Coupled Cluster CCD 12 108 30 115 39 21 22 19 14 19 1 1 16   19 14 1 14 11 1   3 1 1 2    
CCSD 4 8 4 5 36 2 3 7   8 1 1 14   11 12 3 9 10 3   3   1 2    
CCSD=FULL 4 3 2 2 15         7     14   10 10 5 10 7 6   3     2    
CCSD(T) 4 27 7 8 32 14 7 11 4 2 6 1 12   18 13 4 15 11 1   3   2 3    
CCSD(T)=FULL 4 5 2 2 18         1     12   15 7 6 11 4 5 1 2   1 3    
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 aug-cc-pCVTZ daug-cc-pVDZ

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         150 28 133 22 133 123
ROHF 1               2  
density functional LSDA         5 1 5 1 4 4
BLYP         5 1 5   4 3
B1B95         96 9 3   4 3
B3LYP         179 29 161 18 142 132
B3LYPultrafine         5 1 4   4 4
B3PW91         5 1 4   4 4
mPW1PW91         4 1 3   4 3
M06-2X         4 1 4 1 4 4
PBEPBE         5 1 5 1 5 4
PBEPBEultrafine         5 1 5 1 5 4
PBE1PBE         4 1 4 1 4 3
HSEh1PBE         4 1 4 1 4 4
wB97X-D         24 2 24 2 19 19
Moller Plesset perturbation MP2         197 32 180 24 180 176
MP2=FULL         6 1 6 1 7 7
ROMP2         2   2   2 2
MP3         2 1 2   2 1
MP4         7 1 6   7 6
MP4=FULL         4 1 3   4 3
B2PLYP         2 1 2   2 1
Configuration interaction CID         6 1 5   4 4
CISD         6 1 5 1 4 5
Quadratic configuration interaction QCISD         6 1 5 1 6 6
QCISD(T)         6 1 5 1 6 6
QCISD(TQ)         1   1   2 2
Coupled Cluster CCD         6 1 5   5 5
CCSD         6 1 5 1 6 6
CCSD=FULL         3 1 2 1 3 3
CCSD(T)         6 1 5 1 6 6
CCSD(T)=FULL         6 1 5 1 6 6
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.