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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 74
PM3 121
PM6 78
composite G2 52
G3 55
G3B3 28
G3MP2 5
G4 21
CBS-Q 61
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 aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 111 144 63 143 59 43 50 43 34 38 18 1 53 34 30 25 31 36 21 1 8 3 2 4 2 6 35
ROHF 6 35 16 27 13 11 10 7 7 3 5   8 8 8 6 4 6 5           1 4 3
density functional LSDA 141 81 38 126 26 27 25 21 22 27 1 1 10 20 21 2 21 16 2 1 7 3   4      
BLYP 212 215 79 201 79 45 49 49 45 34 5   36 43 30   28 12   3 7 3 2 4   4 4
B1B95 151 25 43 152 38 36 31 30 26 28 4   18 28 28 4 27 20 4 1 7 3   4   2 4
B3LYP 169 164 48 177 33 31 32 28 17 24 11   36 22 23 11 21 24 11 1 10 3   4   4 4
B3LYPultrafine 2 56 1 1 31 12 14 10   5 4   15 11 13   11 20     5 1   4   4 4
B3PW91 116 162 43 161 36 34 35 27 18 27 4   18 24 26   15 6   1 7 3   4   4 4
mPW1PW91 124 157 38 153 34 32 35 29 23 27 4   18 22 23   21 14   1 7 3   4   4 4
M06-2X 73 64 54 75 41 20 21 17 16 18 5 1 18 16 15 1 16 14 1   7 3 1 5 1 5 5
PBEPBE 151 200 50 135 37 34 36 36 33 31 13   25 33 25 4 21 21 4 1 7 3 1 4   4 4
PBEPBEultrafine 4 63 2 1 32 13 13 15   5 4   20 17 12   14 12     5 1   4   4 4
PBE1PBE 76 10 19 70 30 16 16 13 12 14 4   16 12 12   12 12     7 3   4   4 4
HSEh1PBE 82 131 22 77 34 18 43 16 15 16 4   19 14 31   13 12     7 3   4   4 4
TPSSh 54 71 23 65 37 15 37 13 7 32 4   16 13 31 4 13 12 4   5 1   4   4 4
wB97X-D 50 40 45 39 39 8 39 6 34 8 5   43 37 34 5 6 31 4   4     4   4 4
B97D3 39 135 16 33 41 8 41 5 36 7 35   44 5 35 5 5 27 5   2     2   4 4
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-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 120 201 61 217 92 43 46 70 27 38 4   50 39 34 12 33 30 11 1 9 3 2 5   6 4
MP2=FULL 115 190 52 160 51 43 43 32 22 34 4   21 30 26 15 27 30 13 1 9 3 1 5   5 4
ROMP2 24 10 13 32 5 5 4 2 2 3 1   4 2 2   2                 1 1
MP3 2 2 1 1 31   38       4   17 14 13   1       5 1 1 4   4 2
MP3=FULL   41 12 44 40 10 40 6 6 7 4   16 13 12   6 6     5 1   4   3 3
MP4 14 151 2 5 46     7 24 2 5   22 20 16   21 7   1 5 1 1 5   4 4
MP4=FULL 3 79 1 3 17       17 1 5   1 21 11 1 20 7 1   3     3   4 4
B2PLYP 68 66 21 61 29 13 15 11 11 11 4   15 12 26   11 10     6 2   4   4 4
B2PLYP=FULL 64 64 22 57 16 13 15 11 11 11 4   15 12 10   11 10     5 1   4   4 4
B2PLYP=FULLultrafine 51 43 14 44 11 9 9 7 7 7 4   11 7 6   7 6     4     4   4 4
Configuration interaction CID 3 117 34 120 40     26   2 5 1 1 5 4   1       3 1 1 2   5 4
CISD 4 129 38 122 41 2   20   2 5 1 1 5 4   1       3 1 1 2   5 4
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-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD 22 220 45 157 42 32 32 25 19 19 5 1 22 26 26   16 14   1 7 3 1 4   5 2
QCISD(T) 2 17 8 12 42 4 9 12 3 2 6 1 21 24 14   21 10   1 7 3 1 4   5 2
QCISD(T)=FULL         11   9       5     13 6 5 11 5 4   4     5   5 4
QCISD(TQ) 3 2 1 2 1             1                              
QCISD(TQ)=FULL         2                   1     1                  
Coupled Cluster CCD 16 140 38 141 45 29 30 26 19 25 5 1 22 27 21 1 19 16 1 1 7 3 1 4   5 2
CCSD 4 11 4 6 43 7 7 11 4 11 5 1 19 18 15 7 14 15 3 1 7 2 1 4   5 2
CCSD=FULL 4 3 2 3 19         12 4   19 14 14 6 14 10 6   5     4   5 4
CCSD(T) 4 30 8 10 40 17 12 16 9 7 11 1 19 27 20 8 22 16 3 1 7 2 2 5   5 2
CCSD(T)=FULL 4 5 2 3 27         1 2   18 21 13 10 17 10 8 2 6 2 1 5   5 2
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-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 176 34 157 27 161 147 1   40
ROHF         2   1   5
density functional LSDA 5 1 5 1 4 4 1   1
BLYP 5 1 5   4 3 1   6
B1B95 107 9 3   4 3 1   5
B3LYP 216 35 192 21 177 159 1   35
B3LYPultrafine 5 1 4   4 4 1   5
B3PW91 5 1 4   4 4 1   5
mPW1PW91 4 1 3   4 3 1   5
M06-2X 4 1 4 1 4 4 1   6
PBEPBE 5 1 5 1 5 4 1   38
PBEPBEultrafine 5 1 5 1 5 4 1   5
PBE1PBE 4 1 4 1 4 3 1   5
HSEh1PBE 4 1 4 1 4 4 1   5
TPSSh             1   5
wB97X-D 53 9 47 6 45 39 1   6
B97D3             1   8
Moller Plesset perturbation MP2 235 38 213 28 217 210 1   47
MP2=FULL 6 1 6 1 8 8 1   5
ROMP2 2   2   2 2 1   2
MP3 2 1 2   2 1 1   5
MP3=FULL             1   4
MP4 8 1 7   8 7 1   5
MP4=FULL 5 1 4   5 4 1   6
B2PLYP 4 1 4   3 3 1   5
B2PLYP=FULL             1   5
B2PLYP=FULLultrafine             1   5
Configuration interaction CID 6 1 5   4 4 1   6
CISD 6 1 5 1 4 5 1   6
Quadratic configuration interaction QCISD 7 1 5 1 7 7 1   6
QCISD(T) 7 1 6 1 7 7 1   6
QCISD(T)=FULL             1   6
QCISD(TQ) 2   2   3 3      
Coupled Cluster CCD 6 1 5   5 5 1   6
CCSD 7 1 5 1 8 8 1   6
CCSD=FULL 4 1 2 1 5 5 1   5
CCSD(T) 7 1 6 1 7 7 1   7
CCSD(T)=FULL 7 1 6 1 7 7 1   5
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.