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 |
---|---|
GeCl | Germanium monochloride |
GeCl2 | Germanium dichloride |
semi-empirical | AM1 | 2 0.095 |
---|---|---|
PM3 | 2 0.052 | |
PM6 | 2 0.020 | |
composite | G2 | 2 0.028 |
G3 | 2 0.028 | |
G3B3 | 2 0.048 | |
G4 | 2 0.028 | |
CBS-Q | 2 0.026 |
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-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 2 0.022 | 2 0.110 | 2 0.035 | 2 0.112 | 2 0.028 | 2 0.028 | 2 0.020 | 2 0.030 | 2 0.030 | 2 0.015 | 2 0.017 | 2 0.026 | 2 0.033 | 2 0.020 | 2 0.018 | 2 0.040 | 2 0.021 | 2 0.018 | 1 0.003 | 2 0.039 | 2 0.021 |
ROHF | 1 0.130 | 1 0.048 | 1 0.133 | 1 0.040 | 1 0.040 | 1 0.029 | 1 0.042 | 1 0.042 | 1 0.024 | 1 0.037 | 1 0.045 | 1 0.029 | 1 0.026 | 1 0.054 | 1 0.031 | 1 0.026 | 1 0.053 | 1 0.030 | ||||
density functional | LSDA | 2 0.085 | 1 0.001 | 2 0.011 | 2 0.081 | 2 0.005 | 2 0.005 | 2 0.008 | 2 0.007 | 2 0.007 | 2 0.030 | 1 0.007 | 2 0.010 | 2 0.010 | 2 0.013 | 1 0.013 | 1 0.017 | |||||
BLYP | 2 0.045 | 2 0.119 | 2 0.066 | 2 0.147 | 2 0.068 | 2 0.068 | 2 0.062 | 2 0.070 | 2 0.070 | 2 0.035 | 2 0.050 | 2 0.067 | 2 0.071 | 2 0.056 | 2 0.078 | 2 0.058 | 1 0.049 | 2 0.078 | 2 0.058 | |||
B1B95 | 2 0.053 | 2 0.024 | 2 0.024 | 2 0.095 | 2 0.015 | 2 0.015 | 2 0.007 | 2 0.018 | 2 0.018 | 2 0.018 | 2 0.007 | 2 0.016 | 2 0.021 | 2 0.009 | 2 0.026 | 2 0.009 | 1 0.005 | 2 0.026 | 2 0.009 | |||
B3LYP | 2 0.048 | 2 0.103 | 2 0.044 | 2 0.122 | 2 0.042 | 2 0.042 | 2 0.035 | 2 0.044 | 2 0.044 | 2 0.011 | 2 0.026 | 2 0.041 | 2 0.046 | 2 0.032 | 2 0.029 | 2 0.052 | 2 0.033 | 2 0.029 | 1 0.022 | 2 0.052 | 2 0.032 | |
B3LYPultrafine | 2 0.103 | 2 0.042 | 2 0.042 | 2 0.035 | 2 0.044 | 2 0.011 | 2 0.026 | 2 0.041 | 2 0.046 | 2 0.031 | 2 0.052 | 2 0.033 | 1 0.022 | 2 0.052 | 2 0.032 | |||||||
B3PW91 | 2 0.050 | 2 0.096 | 2 0.033 | 2 0.105 | 2 0.025 | 2 0.025 | 2 0.016 | 2 0.026 | 2 0.026 | 2 0.009 | 2 0.010 | 2 0.024 | 2 0.031 | 2 0.016 | 2 0.035 | 2 0.016 | 1 0.005 | 2 0.035 | 2 0.016 | |||
mPW1PW91 | 2 0.050 | 2 0.092 | 2 0.029 | 2 0.099 | 2 0.019 | 2 0.019 | 2 0.011 | 2 0.020 | 2 0.020 | 2 0.014 | 2 0.007 | 2 0.019 | 2 0.025 | 2 0.011 | 2 0.030 | 2 0.012 | 1 0.001 | 2 0.030 | 2 0.011 | |||
M06-2X | 2 0.047 | 2 0.088 | 2 0.027 | 2 0.105 | 2 0.024 | 2 0.024 | 2 0.017 | 2 0.030 | 2 0.030 | 2 0.011 | 2 0.014 | 2 0.027 | 2 0.030 | 2 0.020 | 2 0.037 | 2 0.022 | 1 0.003 | 2 0.037 | 2 0.021 | |||
PBEPBE | 2 0.048 | 2 0.106 | 2 0.048 | 2 0.122 | 2 0.041 | 2 0.041 | 2 0.033 | 2 0.042 | 2 0.042 | 2 0.008 | 2 0.023 | 2 0.040 | 2 0.046 | 2 0.030 | 2 0.050 | 2 0.031 | 1 0.022 | 2 0.050 | 2 0.031 | |||
PBEPBEultrafine | 2 0.106 | 2 0.041 | 2 0.041 | 2 0.033 | 2 0.042 | 2 0.008 | 2 0.023 | 2 0.040 | 2 0.046 | 2 0.030 | 2 0.050 | 2 0.031 | 1 0.022 | 2 0.050 | 2 0.031 | |||||||
PBE1PBE | 2 0.053 | 2 0.028 | 2 0.028 | 2 0.099 | 2 0.018 | 2 0.018 | 2 0.010 | 2 0.020 | 2 0.020 | 2 0.016 | 2 0.007 | 2 0.018 | 2 0.024 | 2 0.010 | 2 0.029 | 2 0.011 | 1 0.002 | 2 0.029 | 2 0.011 | |||
HSEh1PBE | 2 0.052 | 2 0.093 | 2 0.029 | 2 0.101 | 2 0.020 | 2 0.020 | 2 0.012 | 2 0.022 | 2 0.022 | 2 0.013 | 2 0.007 | 2 0.020 | 2 0.026 | 2 0.011 | 2 0.031 | 2 0.012 | 1 0.000 | 2 0.031 | 2 0.012 | |||
TPSSh | 2 0.052 | 2 0.100 | 2 0.037 | 2 0.109 | 2 0.028 | 2 0.027 | 2 0.020 | 2 0.029 | 2 0.029 | 2 0.008 | 2 0.012 | 2 0.027 | 2 0.034 | 2 0.018 | 2 0.015 | 2 0.038 | 2 0.018 | 2 0.015 | 1 0.007 | 2 0.038 | 2 0.018 | |
wB97X-D | 2 0.054 | 2 0.086 | 2 0.026 | 2 0.095 | 2 0.017 | 2 0.017 | 2 0.010 | 2 0.019 | 2 0.019 | 2 0.016 | 2 0.006 | 2 0.017 | 2 0.023 | 2 0.009 | 2 0.007 | 2 0.029 | 2 0.010 | 2 0.007 | 1 0.001 | 2 0.029 | 2 0.010 | |
B97D3 | 2 0.021 | 2 0.118 | 2 0.056 | 2 0.132 | 2 0.049 | 2 0.049 | 2 0.041 | 2 0.051 | 2 0.051 | 2 0.017 | 2 0.032 | 2 0.049 | 2 0.054 | 2 0.039 | 2 0.036 | 2 0.059 | 2 0.039 | 2 0.035 | 1 0.030 | 2 0.059 | 2 0.039 | |
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-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 2 0.014 | 2 0.125 | 2 0.018 | 2 0.134 | 2 0.018 | 2 0.018 | 2 0.012 | 2 0.019 | 2 0.019 | 2 0.013 | 2 0.012 | 2 0.011 | 2 0.022 | 2 0.012 | 2 0.015 | 2 0.040 | 2 0.010 | 2 0.016 | 1 0.019 | 2 0.040 | 2 0.011 |
MP2=FULL | 2 0.015 | 2 0.124 | 2 0.017 | 2 0.134 | 2 0.014 | 2 0.014 | 2 0.009 | 2 0.013 | 2 0.013 | 2 0.037 | 2 0.015 | 2 0.012 | 2 0.020 | 2 0.020 | 2 0.023 | 2 0.037 | 2 0.020 | 2 0.031 | 1 0.029 | 2 0.036 | 2 0.024 | |
ROMP2 | 1 0.005 | 1 0.024 | 1 0.024 | 1 0.148 | 1 0.024 | 1 0.024 | 1 0.016 | 1 0.025 | 1 0.025 | 1 0.001 | 1 0.015 | 1 0.013 | 1 0.029 | 1 0.001 | 1 0.050 | 1 0.049 | 1 0.003 | |||||
MP3 | 2 0.019 | 2 0.019 | 1 0.013 | |||||||||||||||||||
MP3=FULL | 2 0.016 | 2 0.011 | 1 0.021 | |||||||||||||||||||
MP4 | 2 0.135 | 2 0.026 | 2 0.025 | 2 0.009 | 1 0.010 | |||||||||||||||||
MP4=FULL | 1 0.020 | |||||||||||||||||||||
B2PLYP | 2 0.030 | 2 0.110 | 2 0.032 | 2 0.124 | 2 0.030 | 2 0.030 | 2 0.023 | 2 0.032 | 2 0.032 | 2 0.007 | 2 0.018 | 2 0.026 | 2 0.035 | 2 0.017 | 2 0.045 | 2 0.019 | 1 0.005 | 2 0.045 | 2 0.018 | |||
B2PLYP=FULL | 2 0.031 | 2 0.110 | 2 0.032 | 2 0.124 | 2 0.028 | 2 0.028 | 2 0.021 | 2 0.029 | 2 0.029 | 2 0.011 | 2 0.013 | 2 0.027 | 2 0.034 | 2 0.014 | 2 0.044 | 2 0.015 | 1 0.002 | 2 0.044 | 2 0.013 | |||
B2PLYP=FULLultrafine | 2 0.031 | 2 0.110 | 2 0.032 | 2 0.124 | 2 0.028 | 2 0.028 | 2 0.021 | 2 0.029 | 2 0.029 | 2 0.011 | 2 0.013 | 2 0.027 | 2 0.034 | 2 0.014 | 2 0.044 | 2 0.015 | 1 0.002 | 2 0.044 | 2 0.013 | |||
Configuration interaction | CID | 2 0.124 | 2 0.022 | 2 0.133 | 2 0.021 | 2 0.020 | 2 0.013 | 2 0.025 | 2 0.013 | 1 0.018 | 2 0.039 | 2 0.013 | ||||||||||
CISD | 2 0.127 | 2 0.023 | 2 0.136 | 2 0.022 | 2 0.021 | 2 0.013 | 2 0.026 | 2 0.013 | 1 0.018 | 2 0.040 | 2 0.012 | |||||||||||
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-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 2 0.133 | 2 0.026 | 2 0.146 | 2 0.026 | 2 0.026 | 2 0.019 | 2 0.024 | 2 0.024 | 2 0.011 | 2 0.015 | 2 0.017 | 2 0.030 | 2 0.010 | 2 0.048 | 2 0.010 | 1 0.012 | 2 0.047 | 2 0.010 | |||
QCISD(T) | 2 0.028 | 2 0.027 | 2 0.017 | 2 0.019 | 2 0.032 | 2 0.009 | 2 0.051 | 2 0.011 | 1 0.009 | 2 0.050 | 2 0.010 | |||||||||||
QCISD(T)=FULL | 2 0.024 | 2 0.018 | 2 0.009 | 2 0.030 | 2 0.011 | 2 0.014 | 2 0.048 | 2 0.011 | 2 0.020 | 1 0.018 | 2 0.046 | 2 0.013 | ||||||||||
Coupled Cluster | CCD | 2 0.127 | 2 0.022 | 2 0.137 | 2 0.021 | 2 0.021 | 2 0.015 | 2 0.021 | 2 0.021 | 2 0.013 | 2 0.013 | 2 0.015 | 2 0.027 | 2 0.011 | 2 0.045 | 2 0.010 | 1 0.014 | 2 0.044 | 2 0.011 | |||
CCSD | 2 0.024 | 2 0.024 | 2 0.017 | 2 0.023 | 2 0.023 | 2 0.012 | 2 0.014 | 2 0.016 | 2 0.029 | 2 0.010 | 2 0.012 | 2 0.046 | 2 0.010 | 2 0.013 | 1 0.012 | 2 0.045 | 2 0.010 | |||||
CCSD=FULL | 2 0.020 | 2 0.031 | 2 0.011 | 2 0.017 | 2 0.027 | 2 0.014 | 2 0.017 | 2 0.043 | 2 0.015 | 2 0.023 | 1 0.021 | 2 0.042 | 2 0.017 | |||||||||
CCSD(T) | 2 0.027 | 2 0.027 | 2 0.021 | 2 0.026 | 2 0.026 | 2 0.010 | 2 0.016 | 2 0.018 | 2 0.031 | 2 0.009 | 2 0.010 | 2 0.050 | 2 0.011 | 2 0.010 | 1 0.010 | 2 0.049 | 2 0.010 | |||||
CCSD(T)=FULL | 2 0.023 | 2 0.009 | 2 0.019 | 2 0.029 | 2 0.011 | 2 0.014 | 2 0.046 | 2 0.011 | 2 0.020 | 1 0.018 | 2 0.045 | 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-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 | 2 0.124 | 2 0.130 | 2 0.123 | 2 0.142 | 2 0.020 | 2 0.017 | |||
ROHF | 1 0.029 | 1 0.025 | ||||||||
density functional | LSDA | 2 0.008 | ||||||||
BLYP | 2 0.059 | 2 0.052 | ||||||||
B1B95 | 2 0.010 | 2 0.007 | ||||||||
B3LYP | 2 0.137 | 2 0.138 | 2 0.135 | 2 0.148 | 2 0.034 | 2 0.027 | ||||
B3LYPultrafine | 2 0.034 | 2 0.027 | ||||||||
B3PW91 | 2 0.017 | 2 0.011 | ||||||||
mPW1PW91 | 2 0.012 | 2 0.008 | ||||||||
M06-2X | 2 0.024 | 2 0.016 | ||||||||
PBEPBE | 2 0.032 | 2 0.025 | ||||||||
PBEPBEultrafine | 2 0.032 | 2 0.025 | ||||||||
PBE1PBE | 2 0.011 | 2 0.007 | ||||||||
HSEh1PBE | 2 0.013 | 2 0.008 | ||||||||
TPSSh | 2 0.019 | 2 0.014 | ||||||||
wB97X-D | 2 0.112 | 2 0.114 | 2 0.112 | 2 0.129 | 2 0.011 | 2 0.007 | ||||
B97D3 | 2 0.042 | 2 0.034 | ||||||||
Moller Plesset perturbation | MP2 | 2 0.146 | 2 0.154 | 2 0.140 | 2 0.162 | 2 0.013 | 2 0.011 | |||
MP2=FULL | 2 0.020 | 2 0.013 | ||||||||
ROMP2 | 1 0.001 | 1 0.002 | ||||||||
MP3 | 2 0.010 | |||||||||
MP3=FULL | 2 0.014 | |||||||||
MP4 | 2 0.009 | |||||||||
MP4=FULL | 2 0.013 | |||||||||
B2PLYP | 2 0.017 | 2 0.015 | ||||||||
B2PLYP=FULL | 2 0.015 | 2 0.015 | ||||||||
B2PLYP=FULLultrafine | 2 0.015 | 2 0.015 | ||||||||
Configuration interaction | CID | 2 0.013 | 2 0.013 | |||||||
CISD | 2 0.013 | 2 0.012 | ||||||||
Quadratic configuration interaction | QCISD | 2 0.010 | 2 0.010 | |||||||
QCISD(T) | 2 0.009 | 2 0.010 | ||||||||
QCISD(T)=FULL | 2 0.011 | 2 0.010 | ||||||||
Coupled Cluster | CCD | 2 0.011 | 2 0.011 | |||||||
CCSD | 2 0.010 | 2 0.010 | ||||||||
CCSD=FULL | 2 0.014 | 2 0.010 | ||||||||
CCSD(T) | 2 0.009 | 2 0.009 | ||||||||
CCSD(T)=FULL | 2 0.012 | 2 0.009 |