Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Species | Name |
---|---|
LiCl | lithium chloride |
semi-empirical | AM1 | 1 0.040 |
---|---|---|
PM3 | 2 0.224 | |
PM6 | 2 0.658 | |
composite | G2 | 1 0.051 |
G3 | 1 0.051 | |
G3B3 | 1 0.040 | |
G3MP2 | 1 0.051 | |
G4 | 2 0.019 | |
CBS-Q | 1 0.051 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1 0.143 | 1 0.085 | 1 0.041 | 1 0.005 | 1 0.083 | 1 0.087 | 2 0.044 | ||
density functional | BLYP | 1 0.007 | ||||||||
B1B95 | 1 0.138 | 1 0.084 | 1 0.002 | |||||||
B3LYP | 1 0.140 | 1 0.087 | 1 0.048 | 1 0.014 | 1 0.066 | 1 0.070 | 2 0.053 | |||
B3LYPultrafine | 1 0.001 | |||||||||
B3PW91 | 1 0.002 | |||||||||
mPW1PW91 | 1 0.002 | |||||||||
M06-2X | 1 0.001 | |||||||||
PBEPBE | 2 0.052 | |||||||||
PBEPBEultrafine | 1 0.002 | |||||||||
PBE1PBE | 1 0.004 | |||||||||
HSEh1PBE | 1 0.003 | |||||||||
TPSSh | 1 0.001 | |||||||||
wB97X-D | 1 0.141 | 1 0.087 | 1 0.046 | 1 0.012 | 1 0.093 | 1 0.096 | 1 0.019 | |||
B97D3 | 1 0.024 | |||||||||
Moller Plesset perturbation | MP2 | 1 0.154 | 1 0.087 | 1 0.054 | 1 0.002 | 1 0.085 | 1 0.095 | 2 0.048 | ||
MP2=FULL | 1 0.009 | |||||||||
MP3 | 1 0.015 | |||||||||
MP3=FULL | 1 0.007 | |||||||||
MP4 | 1 0.017 | |||||||||
MP4=FULL | 1 0.009 | |||||||||
B2PLYP | 1 0.002 | |||||||||
B2PLYP=FULL | 1 0.001 | |||||||||
B2PLYP=FULLultrafine | 1 0.001 | |||||||||
Configuration interaction | CID | 1 0.014 | ||||||||
CISD | 1 0.014 | |||||||||
Quadratic configuration interaction | QCISD | 1 0.016 | ||||||||
QCISD(T) | 1 0.017 | |||||||||
QCISD(T)=FULL | 1 0.009 | |||||||||
Coupled Cluster | CCD | 1 0.015 | ||||||||
CCSD | 1 0.016 | |||||||||
CCSD=FULL | 1 0.008 | |||||||||
CCSD(T) | 1 0.017 | |||||||||
CCSD(T)=FULL | 1 0.009 |