Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Bad Calculations > Bad Calculated Bond Lengths OR Resources > Bad Calculations > Geometry > Bad Calculated Bond Lengths |
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 |
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 |
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 |