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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules |
Species | Name |
---|---|
GeBr4 | Germanium tetrabromide |
semi-empirical | AM1 | 1 0.002 |
---|---|---|
PM3 | 1 0.042 | |
composite | G3 | 1 0.018 |
CBS-Q | 1 0.002 |
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 | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1 0.009 | 1 0.071 | 1 0.013 | 1 0.025 | 1 0.000 | 1 0.000 | 1 0.010 | 1 0.015 | 1 0.015 | 1 0.017 | 1 0.010 | 1 0.014 | 1 0.016 | 1 0.013 | 1 0.020 | 1 0.013 |
density functional | BLYP | 1 0.005 | 1 0.112 | 1 0.024 | 1 0.081 | 1 0.058 | 1 0.058 | 1 0.070 | 1 0.074 | 1 0.074 | 1 0.029 | 1 0.066 | 1 0.073 | 1 0.078 | 1 0.068 | 1 0.080 | 1 0.069 |
B1B95 | 1 0.021 | 1 0.024 | 1 0.024 | 1 0.020 | 1 0.007 | 1 0.007 | 1 0.004 | 1 0.011 | 1 0.011 | 1 0.026 | 1 0.005 | 1 0.010 | 1 0.013 | 1 0.007 | 1 0.015 | 1 0.007 | |
B3LYP | 1 0.006 | 1 0.087 | 1 0.001 | 1 0.051 | 1 0.027 | 1 0.027 | 1 0.038 | 1 0.043 | 1 0.043 | 1 0.003 | 1 0.035 | 1 0.041 | 1 0.046 | 1 0.037 | 1 0.048 | 1 0.038 | |
B3LYPultrafine | 1 0.087 | 1 0.027 | 1 0.027 | 1 0.038 | 1 0.043 | 1 0.003 | 1 0.035 | 1 0.041 | 1 0.046 | 1 0.037 | 1 0.048 | 1 0.038 | |||||
B3PW91 | 1 0.012 | 1 0.075 | 1 0.012 | 1 0.033 | 1 0.007 | 1 0.007 | 1 0.018 | 1 0.023 | 1 0.023 | 1 0.014 | 1 0.017 | 1 0.022 | 1 0.026 | 1 0.019 | 1 0.028 | 1 0.019 | |
mPW1PW91 | 1 0.016 | 1 0.069 | 1 0.017 | 1 0.026 | 1 0.000 | 1 0.000 | 1 0.011 | 1 0.016 | 1 0.016 | 1 0.020 | 1 0.010 | 1 0.015 | 1 0.019 | 1 0.012 | 1 0.021 | 1 0.013 | |
M06-2X | 1 0.025 | 1 0.066 | 1 0.012 | 1 0.024 | 1 0.001 | 1 0.001 | 1 0.012 | 1 0.019 | 1 0.019 | 1 0.014 | 1 0.014 | 1 0.021 | 1 0.019 | 1 0.018 | 1 0.023 | 1 0.019 | |
PBEPBE | 1 0.011 | 1 0.090 | 1 0.002 | 1 0.051 | 1 0.025 | 1 0.025 | 1 0.037 | 1 0.042 | 1 0.042 | 1 0.001 | 1 0.035 | 1 0.041 | 1 0.045 | 1 0.038 | 1 0.047 | 1 0.038 | |
PBEPBEultrafine | 1 0.090 | 1 0.025 | 1 0.025 | 1 0.037 | 1 0.042 | 1 0.001 | 1 0.035 | 1 0.041 | 1 0.045 | 1 0.038 | 1 0.047 | 1 0.038 | |||||
PBE1PBE | 1 0.019 | 1 0.018 | 1 0.018 | 1 0.025 | 1 0.002 | 1 0.002 | 1 0.009 | 1 0.015 | 1 0.015 | 1 0.022 | 1 0.009 | 1 0.014 | 1 0.017 | 1 0.011 | 1 0.020 | 1 0.012 | |
HSEh1PBE | 1 0.018 | 1 0.070 | 1 0.016 | 1 0.029 | 1 0.002 | 1 0.002 | 1 0.013 | 1 0.019 | 1 0.019 | 1 0.019 | 1 0.012 | 1 0.018 | 1 0.021 | 1 0.015 | 1 0.023 | 1 0.015 | |
TPSSh | 1 0.012 | 1 0.081 | 1 0.009 | 1 0.036 | 1 0.008 | 1 0.008 | 1 0.019 | 1 0.025 | 1 0.025 | 1 0.014 | 1 0.018 | 1 0.024 | 1 0.028 | 1 0.020 | 1 0.030 | 1 0.021 | |
wB97X-D | 1 0.016 | 1 0.060 | 1 0.018 | 1 0.022 | 1 0.003 | 1 0.003 | 1 0.008 | 1 0.015 | 1 0.015 | 1 0.021 | 1 0.009 | 1 0.014 | 1 0.017 | 1 0.011 | 1 0.019 | 1 0.012 | |
B97D3 | 1 0.011 | 1 0.098 | 1 0.007 | 1 0.055 | 1 0.032 | 1 0.032 | 1 0.045 | 1 0.050 | 1 0.050 | 1 0.007 | 1 0.042 | 1 0.048 | 1 0.052 | 1 0.043 | 1 0.054 | 1 0.044 | |
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 | aug-cc-pVDZ | aug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 1 0.010 | |||||||||||||||
MP2=FULL | 1 0.004 | 1 0.096 | 1 0.017 | 1 0.052 | 1 0.003 | 1 0.003 | 1 0.014 | 1 0.007 | 1 0.007 | 1 0.047 | 1 0.009 | 1 0.006 | 1 0.014 | 1 0.018 | 1 0.020 | 1 0.023 | |
B2PLYP | 1 0.004 | 1 0.086 | 1 0.007 | 1 0.048 | 1 0.017 | 1 0.017 | 1 0.029 | 1 0.029 | 1 0.029 | 1 0.008 | 1 0.023 | 1 0.025 | 1 0.031 | 1 0.019 | 1 0.035 | 1 0.019 | |
B2PLYP=FULL | 1 0.004 | 1 0.086 | 1 0.008 | 1 0.047 | 1 0.014 | 1 0.014 | 1 0.026 | 1 0.026 | 1 0.026 | 1 0.017 | 1 0.017 | 1 0.025 | 1 0.030 | 1 0.015 | 1 0.034 | 1 0.014 | |
B2PLYP=FULLultrafine | 1 0.004 | 1 0.086 | 1 0.008 | 1 0.047 | 1 0.014 | 1 0.014 | 1 0.026 | 1 0.026 | 1 0.026 | 1 0.017 | 1 0.017 | 1 0.025 | 1 0.030 | 1 0.015 | 1 0.034 | 1 0.014 | |
Configuration interaction | CID | 1 0.091 | 1 0.015 | 1 0.047 | 1 0.007 | 1 0.013 | 1 0.004 | 1 0.014 | 1 0.007 | ||||||||
CISD | 1 0.092 | 1 0.015 | 1 0.048 | 1 0.007 | 1 0.014 | 1 0.004 | 1 0.015 | 1 0.007 | |||||||||
Quadratic configuration interaction | QCISD(T) | 1 0.023 | 1 0.027 | 1 0.020 | 1 0.019 | 1 0.029 | 1 0.006 | 1 0.035 | 1 0.004 | ||||||||
Coupled Cluster | CCSD | 1 0.019 | 1 0.019 | 1 0.030 | 1 0.023 | 1 0.023 | 1 0.012 | 1 0.015 | 1 0.015 | 1 0.025 | 1 0.002 | 1 0.031 | 1 0.000 | ||||
CCSD(T) | 1 0.022 | 1 0.022 | 1 0.034 | 1 0.027 | 1 0.027 | 1 0.009 | 1 0.020 | 1 0.019 | 1 0.028 | 1 0.006 | 1 0.035 | 1 0.004 | |||||
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 | aug-cc-pVDZ | aug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1 0.075 | 1 0.075 | 1 0.097 | 1 0.081 | 1 0.005 | 1 0.010 | |||
density functional | LSDA | 1 0.004 | ||||||||
BLYP | 1 0.071 | 1 0.066 | ||||||||
B1B95 | 1 0.006 | 1 0.005 | ||||||||
B3LYP | 1 0.114 | 1 0.114 | 1 0.132 | 1 0.119 | 1 0.037 | 1 0.035 | ||||
B3LYPultrafine | 1 0.037 | 1 0.035 | ||||||||
B3PW91 | 1 0.018 | 1 0.017 | ||||||||
mPW1PW91 | 1 0.011 | 1 0.010 | ||||||||
M06-2X | 1 0.018 | 1 0.017 | ||||||||
PBEPBE | 1 0.039 | 1 0.035 | ||||||||
PBEPBEultrafine | 1 0.039 | 1 0.035 | ||||||||
PBE1PBE | 1 0.010 | 1 0.009 | ||||||||
HSEh1PBE | 1 0.013 | 1 0.013 | ||||||||
TPSSh | 1 0.020 | 1 0.018 | ||||||||
wB97X-D | 1 0.083 | 1 0.083 | 1 0.099 | 1 0.087 | 1 0.009 | 1 0.009 | ||||
B97D3 | 1 0.047 | 1 0.042 | ||||||||
Moller Plesset perturbation | MP2=FULL | 1 0.021 | 1 0.011 | |||||||
B2PLYP | 1 0.015 | 1 0.017 | ||||||||
B2PLYP=FULL | 1 0.013 | 1 0.016 | ||||||||
B2PLYP=FULLultrafine | 1 0.013 | 1 0.016 | ||||||||
Configuration interaction | CID | 1 0.014 | ||||||||
CISD | 1 0.014 | 1 0.009 | ||||||||
Quadratic configuration interaction | QCISD(T) | 1 0.002 | 1 0.004 | |||||||
Coupled Cluster | CCSD | 1 0.005 | 1 0.001 | |||||||
CCSD(T) | 1 0.002 | 1 0.004 |