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 |
---|---|
AlBr3 | Aluminum Bromide |
AlBr | Aluminum monobromide |
semi-empirical | AM1 | 1 0.031 |
---|---|---|
PM3 | 1 0.117 | |
PM6 | 1 0.003 | |
composite | G2 | 1 0.013 |
G3 | 1 0.041 | |
G3B3 | 1 0.050 | |
G4 | 1 0.042 | |
CBS-Q | 1 0.013 |
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 | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1 0.017 | 1 0.127 | 1 0.014 | 1 0.125 | 1 0.013 | 1 0.013 | 1 0.028 | 1 0.037 | 1 0.037 | 1 0.009 | 1 0.032 | 1 0.046 | 1 0.064 | 1 0.041 | 1 0.034 | 1 0.077 | 1 0.042 | 1 0.034 | 1 0.077 | 1 0.042 |
density functional | BLYP | 1 0.007 | 1 0.135 | 1 0.004 | 1 0.132 | 1 0.042 | 1 0.042 | 1 0.059 | 1 0.068 | 1 0.068 | 1 0.030 | 1 0.061 | 1 0.075 | 1 0.087 | 1 0.068 | 1 0.099 | 1 0.069 | 1 0.099 | 1 0.069 | ||
B1B95 | 1 0.028 | 1 0.028 | 1 0.028 | 1 0.099 | 1 0.002 | 1 0.002 | 1 0.014 | 1 0.023 | 1 0.023 | 1 0.004 | 1 0.019 | 1 0.032 | 1 0.049 | 1 0.027 | 1 0.058 | 1 0.028 | 1 0.057 | 1 0.028 | |||
B3LYP | 1 0.017 | 1 0.119 | 1 0.012 | 1 0.116 | 1 0.022 | 1 0.022 | 1 0.038 | 1 0.046 | 1 0.046 | 1 0.012 | 1 0.040 | 1 0.054 | 1 0.068 | 1 0.047 | 1 0.041 | 1 0.079 | 1 0.048 | 1 0.041 | 1 0.079 | 1 0.048 | |
B3LYPultrafine | 1 0.119 | 1 0.023 | 1 0.023 | 1 0.038 | 1 0.047 | 1 0.012 | 1 0.040 | 1 0.053 | 1 0.068 | 1 0.048 | 1 0.079 | 1 0.048 | 1 0.079 | 1 0.048 | |||||||
B3PW91 | 1 0.023 | 1 0.112 | 1 0.019 | 1 0.107 | 1 0.010 | 1 0.010 | 1 0.023 | 1 0.032 | 1 0.032 | 1 0.002 | 1 0.026 | 1 0.040 | 1 0.057 | 1 0.034 | 1 0.066 | 1 0.034 | 1 0.065 | 1 0.034 | |||
mPW1PW91 | 1 0.026 | 1 0.108 | 1 0.022 | 1 0.103 | 1 0.006 | 1 0.006 | 1 0.018 | 1 0.027 | 1 0.027 | 1 0.002 | 1 0.021 | 1 0.035 | 1 0.052 | 1 0.029 | 1 0.062 | 1 0.030 | 1 0.061 | 1 0.029 | |||
M06-2X | 1 0.023 | 1 0.113 | 1 0.020 | 1 0.109 | 1 0.013 | 1 0.013 | 1 0.028 | 1 0.035 | 1 0.035 | 1 0.008 | 1 0.030 | 1 0.045 | 1 0.060 | 1 0.039 | 1 0.071 | 1 0.039 | 1 0.070 | 1 0.039 | |||
PBEPBE | 1 0.018 | 1 0.121 | 1 0.009 | 1 0.115 | 1 0.022 | 1 0.022 | 1 0.037 | 1 0.045 | 1 0.045 | 1 0.013 | 1 0.039 | 1 0.053 | 1 0.069 | 1 0.046 | 1 0.078 | 1 0.048 | 1 0.078 | 1 0.047 | |||
PBEPBEultrafine | 1 0.121 | 1 0.023 | 1 0.023 | 1 0.037 | 1 0.045 | 1 0.014 | 1 0.039 | 1 0.053 | 1 0.069 | 1 0.047 | 1 0.078 | 1 0.048 | 1 0.078 | 1 0.047 | |||||||
PBE1PBE | 1 0.027 | 1 0.023 | 1 0.023 | 1 0.103 | 1 0.005 | 1 0.005 | 1 0.017 | 1 0.026 | 1 0.026 | 1 0.002 | 1 0.021 | 1 0.034 | 1 0.052 | 1 0.029 | 1 0.061 | 1 0.029 | 1 0.061 | 1 0.029 | |||
HSEh1PBE | 1 0.026 | 1 0.111 | 1 0.020 | 1 0.106 | 1 0.008 | 1 0.008 | 1 0.021 | 1 0.030 | 1 0.030 | 1 0.000 | 1 0.024 | 1 0.038 | 1 0.055 | 1 0.032 | 1 0.064 | 1 0.033 | 1 0.064 | 1 0.033 | |||
TPSSh | 1 0.024 | 1 0.115 | 1 0.017 | 1 0.106 | 1 0.010 | 1 0.010 | 1 0.022 | 1 0.032 | 1 0.032 | 1 0.003 | 1 0.026 | 1 0.040 | 1 0.057 | 1 0.034 | 1 0.028 | 1 0.066 | 1 0.034 | 1 0.028 | 1 0.065 | 1 0.034 | |
wB97X-D | 1 0.028 | 1 0.102 | 1 0.026 | 1 0.099 | 1 0.000 | 1 0.000 | 1 0.013 | 1 0.021 | 1 0.021 | 1 0.008 | 1 0.015 | 1 0.030 | 1 0.047 | 1 0.024 | 1 0.017 | 1 0.057 | 1 0.025 | 1 0.017 | 1 0.057 | 1 0.025 | |
B97D3 | 1 0.003 | 1 0.133 | 1 0.001 | 1 0.124 | 1 0.032 | 1 0.032 | 1 0.047 | 1 0.059 | 1 0.059 | 1 0.023 | 1 0.052 | 1 0.066 | 1 0.078 | 1 0.059 | 1 0.052 | 1 0.089 | 1 0.060 | 1 0.052 | 1 0.089 | 1 0.059 | |
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 | daug-cc-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 1 0.017 | 1 0.129 | 1 0.025 | 1 0.130 | 1 0.010 | 1 0.010 | 1 0.024 | 1 0.015 | 1 0.015 | 1 0.000 | 1 0.020 | 1 0.028 | 1 0.049 | 1 0.021 | 1 0.011 | 1 0.074 | 1 0.027 | 1 0.013 | 1 0.074 | 1 0.027 |
MP2=FULL | 1 0.017 | 1 0.129 | 1 0.029 | 1 0.128 | 1 0.004 | 1 0.004 | 1 0.017 | 1 0.011 | 1 0.011 | 1 0.020 | 1 0.008 | 1 0.027 | 1 0.045 | 1 0.010 | 1 0.026 | 1 0.070 | 1 0.010 | 1 0.029 | 1 0.069 | 1 0.005 | |
MP3 | 1 0.011 | 1 0.025 | 1 0.020 | 1 0.029 | 1 0.049 | 1 0.023 | 1 0.075 | 1 0.028 | |||||||||||||
MP3=FULL | 1 0.132 | 1 0.028 | 1 0.132 | 1 0.005 | 1 0.005 | 1 0.018 | 1 0.012 | 1 0.012 | 1 0.016 | 1 0.012 | 1 0.029 | 1 0.046 | 1 0.014 | 1 0.071 | 1 0.013 | 1 0.070 | 1 0.008 | ||||
B2PLYP | 1 0.019 | 1 0.121 | 1 0.020 | 1 0.119 | 1 0.014 | 1 0.014 | 1 0.030 | 1 0.032 | 1 0.032 | 1 0.005 | 1 0.030 | 1 0.042 | 1 0.058 | 1 0.036 | 1 0.075 | 1 0.038 | 1 0.075 | 1 0.038 | |||
B2PLYP=FULL | 1 0.019 | 1 0.121 | 1 0.021 | 1 0.119 | 1 0.012 | 1 0.012 | 1 0.027 | 1 0.031 | 1 0.031 | 1 0.001 | 1 0.026 | 1 0.041 | 1 0.057 | 1 0.032 | 1 0.073 | 1 0.033 | 1 0.073 | 1 0.031 | |||
B2PLYP=FULLultrafine | 1 0.019 | 1 0.120 | 1 0.021 | 1 0.119 | 2 0.013 | 1 0.012 | 1 0.027 | 1 0.031 | 1 0.031 | 1 0.001 | 1 0.027 | 1 0.041 | 2 0.052 | 2 0.029 | 1 0.073 | 2 0.030 | 1 0.072 | 1 0.031 | |||
Configuration interaction | CID | 1 0.134 | 1 0.023 | 1 0.135 | 1 0.011 | 1 0.018 | 1 0.020 | 1 0.051 | 1 0.023 | 1 0.074 | 1 0.027 | ||||||||||
CISD | 1 0.136 | 1 0.023 | 1 0.137 | 1 0.011 | 1 0.018 | 1 0.021 | 1 0.052 | 1 0.024 | 1 0.074 | 1 0.027 | |||||||||||
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 | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 1 0.140 | 1 0.022 | 1 0.140 | 1 0.013 | 1 0.013 | 1 0.027 | 1 0.018 | 1 0.018 | 1 0.004 | 1 0.023 | 1 0.031 | 1 0.053 | 1 0.025 | 1 0.079 | 1 0.030 | 1 0.079 | 1 0.030 | |||
Coupled Cluster | CCD | 1 0.135 | 1 0.023 | 1 0.137 | 1 0.012 | 1 0.012 | 1 0.026 | 1 0.017 | 1 0.017 | 1 0.002 | 1 0.021 | 1 0.030 | 1 0.051 | 1 0.024 | 1 0.076 | 1 0.029 | 1 0.076 | 1 0.029 | |||
CCSD | 1 0.012 | 1 0.012 | 1 0.026 | 1 0.018 | 1 0.018 | 1 0.003 | 1 0.022 | 1 0.031 | 1 0.052 | 1 0.025 | 1 0.013 | 1 0.077 | 1 0.029 | 1 0.016 | 1 0.077 | 1 0.029 | |||||
CCSD=FULL | 1 0.006 | 1 0.015 | 1 0.012 | 1 0.030 | 1 0.049 | 1 0.014 | 1 0.023 | 1 0.073 | 1 0.013 | 1 0.026 | 1 0.072 | 1 0.009 | |||||||||
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 | 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 | 1 0.165 | 1 0.168 | 1 0.172 | 1 0.147 | 1 0.035 | ||||
density functional | BLYP | 1 0.062 | ||||||||
B1B95 | 1 0.022 | |||||||||
B3LYP | 1 0.167 | 1 0.168 | 1 0.173 | 1 0.145 | 1 0.041 | |||||
B3LYPultrafine | 1 0.041 | |||||||||
B3PW91 | 1 0.029 | |||||||||
mPW1PW91 | 1 0.024 | |||||||||
M06-2X | 1 0.035 | |||||||||
PBEPBE | 1 0.041 | |||||||||
PBEPBEultrafine | 1 0.041 | |||||||||
PBE1PBE | 1 0.024 | |||||||||
HSEh1PBE | 1 0.027 | |||||||||
TPSSh | 1 0.029 | |||||||||
wB97X-D | 1 0.150 | 1 0.151 | 1 0.157 | 1 0.117 | 1 0.018 | |||||
B97D3 | 1 0.053 | |||||||||
Moller Plesset perturbation | MP2 | 1 0.183 | 1 0.181 | 1 0.174 | 1 0.155 | 1 0.015 | ||||
MP2=FULL | 1 0.010 | |||||||||
MP3 | 1 0.017 | |||||||||
MP3=FULL | 1 0.014 | |||||||||
B2PLYP | 1 0.030 | |||||||||
B2PLYP=FULL | 1 0.028 | |||||||||
B2PLYP=FULLultrafine | 1 0.028 | |||||||||
Configuration interaction | CID | 1 0.017 | ||||||||
CISD | 1 0.017 | |||||||||
Quadratic configuration interaction | QCISD | 1 0.020 | ||||||||
Coupled Cluster | CCD | 1 0.018 | ||||||||
CCSD | 1 0.019 | |||||||||
CCSD=FULL | 1 0.015 |