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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 91
PM3 150
PM6 92
composite G2 66
G3 70
G3B3 42
G3MP2 8
G4 36
CBS-Q 75
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 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 daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 135 172 84 170 83 60 67 61 51 55 36 3 68 52 47 41 50 53 37 1 8 3 6 10 2 2 3 19 47
ROHF 6 42 18 32 13 11 10 7 7 3 6   8 8 8 6 4 6 5           2 1   4 4
density functional LSDA 148 86 42 130 32 35 33 27 30 35 5 3 18 28 29 4 29 22 4 1 7 3 2 8 2   1 2 2
BLYP 263 257 89 242 91 54 58 65 62 51 19 2 50 54 47 2 42 26 2 3 7 3 2 8 2   1 15 16
B1B95 181 49 62 183 57 55 50 49 45 47 19 2 32 46 45 6 45 34 6 1 7 3 2 8 2     13 17
B3LYP 209 197 59 211 51 49 50 46 32 43 30 2 56 40 41 29 37 42 29 1 10 3 6 12 2   3 17 17
B3LYPultrafine 2 88 1 1 49 27 30 25 2 21 20 2 30 26 29 2 25 36 2   5 1   6     1 17 17
B3PW91 150 194 54 192 53 51 51 43 34 46 21 2 34 40 43 2 35 24 2 1 7 3 2 8 2   1 17 18
mPW1PW91 157 196 54 184 53 51 54 48 42 46 19 2 32 40 39 2 39 28 2 1 7 3 2 8 2   1 17 16
M06-2X 99 93 72 111 58 37 38 34 33 35 45 3 32 32 32 3 32 29 3   7 3 3 9 2 1 1 18 18
PBEPBE 195 240 60 171 46 43 45 54 51 49 75 2 39 42 43 6 29 36 6 1 7 3 1 8 2   3 12 17
PBEPBEultrafine 4 102 2 1 42 21 21 30 2 20 19 2 34 25 27 2 22 27 2   5 1   6     1 12 17
PBE1PBE 109 30 36 100 47 32 32 29 28 30 19 2 30 27 26 2 27 26 2   7 3 2 8 2   1 17 16
HSEh1PBE 116 168 39 107 51 34 60 32 31 32 19 2 33 29 46 2 28 26 2   7 3 2 8 2   1 17 16
TPSSh 100 103 33 99 55 28 55 27 23 51 19   29 26 50 18 26 26 18   5 1 2 8 2   1 17 18
wB97X-D 82 74 66 72 62 25 62 24 58 25 20   66 59 57 18 22 54 17   4   2 8 2   1 18 19
B97D3 83 200 28 70 55 18 57 19 58 22 53   57 19 52 18 19 40 18   2   2 6 2   1 16 35
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 daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 152 238 74 253 105 53 58 85 37 50 15   66 48 48 29 41 39 28 1 9 3 2 13 2   1 14 13
MP2=FULL 148 226 65 195 61 52 52 42 31 46 19 2 31 40 44 33 35 48 29 1 9 3 1 13 2   1 13 18
ROMP2 37 13 16 46 7 7 6 4 4 5 3   6 4 4   4                     3 3
MP3 2 4 3 1 41 2 48 2 2 2 9 2 24 21 18 2 3 2 2   5 1 3 8 2   1 7 4
MP3=FULL   49 17 49 50 14 49 11 12 13 8   21 17 16   11 9     5 1 2 6 2   1 5 5
MP4 17 163 2 5 50     7 28 2 8   25 24 19 2 25 7 2 1 5 1 1 9 2   1 4 4
MP4=FULL 3 86 1 3 21       20 1 10 2 1 25 18 3 24 12 3   3     7 2   1 4 6
B2PLYP 106 103 32 96 39 22 24 26 26 26 19 2 30 20 44 2 19 31 2   6 2 2 8 2   1 12 17
B2PLYP=FULL 102 102 33 92 27 22 26 24 24 25 18   28 20 23   19 23     5 1 2 8 2   1 12 17
B2PLYP=FULLultrafine 90 82 26 82 57 20 20 22 22 23 18   26 47 48   17 47     4 4   6     1 12 17
Configuration interaction CID 4 144 49 143 56 2 2 42 2 4 21 3 3 19 18 2 3 2 2   3 1 3 6 2   1 15 13
CISD 5 152 49 146 55 2 2 34 2 4 19 3 3 18 18 2 3 2 2   3 1 3 6 2   1 14 15
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 daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD 24 249 56 181 50 40 40 40 33 31 19 3 35 34 41 2 25 25 2 1 7 3 1 8 2   1 12 12
QCISD(T) 2 18 8 12 50 4 9 28 5 4 17 3 34 33 26 2 30 20 2 1 7 3 1 6     1 11 9
QCISD(T)=FULL         19   17       14     21 17 17 19 17 15   4     7     1 11 14
QCISD(TQ) 3 2 1 2 1     2 2 2 2 3 2   2 2   2 2                    
QCISD(TQ)=FULL         2                   1     1                      
Coupled Cluster CCD 18 164 49 163 61 42 43 42 33 39 20 3 36 39 34 3 32 27 3 1 7 3 3 8 2   1 14 10
CCSD 4 12 4 6 51 17 17 26 17 24 20 3 32 27 28 18 23 26 14 1 7 2 3 8 2   1 11 11
CCSD=FULL 4 3 2 3 28     2 2 27 18 2 32 27 28 18 23 22 16   5   2 6 2   1 10 13
CCSD(T) 4 31 8 10 48 27 22 32 23 19 26 3 32 36 32 18 31 29 13 1 7 2 2 11     1 11 10
CCSD(T)=FULL 4 5 2 3 36     4 2 3 13 2 31 30 28 23 26 23 20 2 6 2 1 11 2   1 10 11
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 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 203 55 190 47 192 177     58
ROHF         2       5
density functional LSDA 5 1 5 1 4 4     2
BLYP 5 1 5   4 3     17
B1B95 112 10 3 2 4 3     17
B3LYP 258 46 233 38 216 199     54
B3LYPultrafine 5 1 4 2 4 4     18
B3PW91 5 1 4 2 4 4     19
mPW1PW91 4 1 3 2 4 3     17
M06-2X 4 1 4 3 4 4     18
PBEPBE 5 1 5 1 5 4     58
PBEPBEultrafine 5 1 5 1 5 4     17
PBE1PBE 4 1 4 3 4 3     17
HSEh1PBE 4 1 4 3 4 4     17
TPSSh                 18
wB97X-D 92 19 84 21 83 74     20
B97D3                 20
Moller Plesset perturbation MP2 284 48 257 37 257 255     63
MP2=FULL 6 1 6 1 8 8     17
ROMP2 2   2   2 2     3
MP3 2 1 2 2 2 1     7
MP3=FULL                 5
MP4 8 1 7   8 7     6
MP4=FULL 5 1 4   5 4     6
B2PLYP 5 1 5   4 4     17
B2PLYP=FULL                 18
B2PLYP=FULLultrafine                 18
Configuration interaction CID 6 1 5 2 4 4     18
CISD 6 1 5 3 4 5     16
Quadratic configuration interaction QCISD 7 1 5 1 7 7     17
QCISD(T) 7 1 6 1 7 7     15
QCISD(T)=FULL                 14
QCISD(TQ) 2   2   3 3      
Coupled Cluster CCD 6 1 5   5 5     17
CCSD 7 1 5 1 8 8     15
CCSD=FULL 4 1 2 1 5 5     14
CCSD(T) 7 1 6 1 7 7     16
CCSD(T)=FULL 7 1 6 1 7 7     13
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.