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 |
---|---|
Si(CH3)4 | tetramethylsilane |
CH3SiH3 | methyl silane |
SiH2(CH3)2 | dimethylsilane |
semi-empirical | AM1 | 1 0.054 |
---|---|---|
PM3 | 2 0.005 | |
PM6 | 3 0.009 | |
composite | G3B3 | 1 0.021 |
G4 | 2 0.014 |
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) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 3 0.009 | 3 0.047 | 3 0.015 | 3 0.046 | 3 0.020 | 3 0.019 | 3 0.019 | 3 0.014 | 3 0.014 | 3 0.013 | 2 0.008 | 3 0.022 | 3 0.023 | 3 0.014 | 1 0.009 | 3 0.023 | 3 0.014 | 1 0.009 | 3 0.011 | 2 0.014 |
density functional | LSDA | 2 0.007 | 2 0.029 | 2 0.001 | 2 0.027 | 2 0.001 | 2 0.001 | 2 0.001 | 2 0.005 | 2 0.005 | 2 0.008 | 2 0.006 | 2 0.007 | 2 0.005 | 1 0.006 | ||||||
BLYP | 3 0.021 | 3 0.064 | 3 0.033 | 3 0.063 | 3 0.030 | 3 0.034 | 3 0.035 | 3 0.030 | 3 0.031 | 3 0.026 | 3 0.039 | 3 0.030 | 1 0.038 | ||||||||
B1B95 | 2 0.001 | 2 0.011 | 2 0.039 | 2 0.011 | 2 0.011 | 3 0.011 | 2 0.006 | 2 0.007 | 2 0.004 | 2 0.015 | 2 0.006 | 2 0.014 | 2 0.005 | ||||||||
B3LYP | 3 0.008 | 3 0.050 | 3 0.020 | 3 0.048 | 3 0.021 | 3 0.021 | 3 0.021 | 3 0.016 | 2 0.017 | 3 0.013 | 1 0.008 | 3 0.024 | 3 0.025 | 3 0.016 | 1 0.011 | 3 0.025 | 3 0.015 | 1 0.010 | 3 0.011 | ||
B3LYPultrafine | 3 0.021 | 3 0.016 | |||||||||||||||||||
B3PW91 | 2 0.004 | 3 0.045 | 3 0.017 | 3 0.044 | 3 0.018 | 3 0.017 | 3 0.017 | 3 0.012 | 2 0.013 | 3 0.010 | 3 0.021 | 3 0.012 | 1 0.021 | 1 0.013 | |||||||
mPW1PW91 | 2 0.002 | 3 0.042 | 2 0.014 | 3 0.041 | 3 0.015 | 3 0.014 | 3 0.014 | 3 0.009 | 3 0.010 | 3 0.007 | 3 0.018 | 3 0.009 | 1 0.018 | ||||||||
M06-2X | 3 0.010 | 3 0.013 | 1 0.007 | 3 0.002 | 1 0.009 | 1 0.008 | |||||||||||||||
PBEPBE | 2 0.012 | 3 0.054 | 2 0.026 | 2 0.052 | 3 0.026 | 3 0.025 | 3 0.026 | 3 0.021 | 3 0.022 | 3 0.018 | 1 0.014 | 3 0.030 | 3 0.021 | 1 0.031 | 2 0.021 | ||||||
PBEPBEultrafine | 2 0.026 | ||||||||||||||||||||
PBE1PBE | 3 0.014 | ||||||||||||||||||||
HSEh1PBE | 3 0.042 | 3 0.015 | 3 0.014 | 3 0.009 | |||||||||||||||||
TPSSh | 3 0.020 | 3 0.019 | 3 0.013 | 3 0.014 | |||||||||||||||||
wB97X-D | 3 0.012 | 3 0.013 | 3 0.012 | 3 0.008 | 3 0.013 | 3 0.012 | 3 0.007 | 3 0.007 | |||||||||||||
B97D3 | 3 0.052 | 3 0.024 | 3 0.024 | 3 0.020 | 3 0.014 | 3 0.030 | 3 0.020 | 3 0.022 | 3 0.021 | ||||||||||||
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) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 2 0.008 | 3 0.059 | 3 0.020 | 3 0.061 | 3 0.014 | 3 0.013 | 3 0.013 | 3 0.009 | 3 0.008 | 2 0.007 | 3 0.017 | 3 0.023 | 3 0.009 | 3 0.025 | 2 0.010 | 3 0.005 | ||||
MP2=FULL | 2 0.007 | 3 0.059 | 2 0.018 | 2 0.060 | 3 0.012 | 3 0.010 | 3 0.010 | 3 0.007 | 2 0.006 | 2 0.002 | 3 0.019 | 3 0.001 | 1 0.002 | 3 0.005 | |||||||
MP3 | 3 0.016 | 3 0.014 | |||||||||||||||||||
MP3=FULL | 3 0.013 | 3 0.010 | |||||||||||||||||||
MP4 | 2 0.065 | 3 0.020 | 1 0.015 | 1 0.011 | |||||||||||||||||
B2PLYP | 3 0.018 | 1 0.012 | 3 0.011 | 2 0.012 | |||||||||||||||||
B2PLYP=FULLultrafine | 3 0.016 | 3 0.021 | 3 0.010 | 3 0.009 | |||||||||||||||||
Configuration interaction | CID | 2 0.056 | 2 0.018 | 2 0.057 | 3 0.014 | 3 0.008 | |||||||||||||||
CISD | 2 0.056 | 2 0.018 | 2 0.058 | 3 0.015 | 2 0.008 | ||||||||||||||||
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) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 1 0.018 | 3 0.066 | 2 0.024 | 2 0.068 | 3 0.019 | 2 0.017 | 2 0.017 | 3 0.013 | 3 0.012 | 2 0.011 | 2 0.029 | 1 0.014 | 1 0.014 | |||||||
QCISD(T) | 2 0.020 | 1 0.015 | |||||||||||||||||||
Coupled Cluster | CCD | 1 0.017 | 2 0.064 | 2 0.023 | 2 0.067 | 3 0.018 | 2 0.017 | 2 0.016 | 3 0.012 | 2 0.012 | 2 0.011 | 2 0.028 | 1 0.014 | ||||||||
CCSD | 3 0.019 | 1 0.013 | 1 0.013 | 1 0.014 | 1 0.014 | ||||||||||||||||
CCSD=FULL | 1 0.018 | 1 0.006 | 1 0.006 | 1 0.005 | |||||||||||||||||
CCSD(T) | 3 0.020 | 1 0.019 | 1 0.015 | ||||||||||||||||||
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) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 3 0.043 | 3 0.029 | 3 0.045 | 3 0.026 | 3 0.026 | 3 0.034 | 3 0.009 | ||
density functional | B1B95 | 3 0.043 | 3 0.027 | 1 0.048 | 1 0.026 | 1 0.026 | 1 0.029 | |||
B3LYP | 3 0.049 | 3 0.031 | 3 0.051 | 3 0.030 | 3 0.029 | 3 0.038 | 3 0.010 | |||
PBEPBE | 3 0.014 | |||||||||
Moller Plesset perturbation | MP2 | 3 0.065 | 3 0.029 | 3 0.062 | 3 0.022 | 3 0.045 | 3 0.051 | 3 0.004 |