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 |
---|---|
HOBr | Hypobromous acid |
semi-empirical | AM1 | 1 0.041 |
---|---|---|
PM3 | 1 0.008 | |
PM6 | 1 0.014 | |
composite | G2 | 1 0.025 |
G3 | 1 0.025 | |
G3B3 | 1 0.028 | |
G4 | 1 0.005 | |
CBS-Q | 1 0.030 |
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-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1 0.004 | 1 0.011 | 1 0.009 | 1 0.040 | 1 0.025 | 1 0.026 | 1 0.028 | 1 0.026 | 1 0.066 | 1 0.053 | 1 0.038 | 1 0.019 | 1 0.053 | 1 0.056 | 1 0.030 | 1 0.053 | 1 0.056 | 1 0.054 | |
density functional | LSDA | 1 0.049 | 1 0.061 | 1 0.021 | 1 0.092 | 1 0.007 | 1 0.006 | 1 0.003 | 1 0.012 | 1 0.014 | 1 0.038 | 1 0.004 | 1 0.013 | 1 0.015 | 1 0.007 | 1 0.015 | ||||
BLYP | 1 0.096 | 1 0.120 | 1 0.079 | 1 0.151 | 1 0.055 | 1 0.069 | 1 0.067 | 1 0.077 | 1 0.078 | 1 0.022 | 1 0.068 | 1 0.075 | 1 0.049 | |||||||
B1B95 | 1 0.050 | 1 0.022 | 1 0.087 | 1 0.007 | 1 0.007 | 1 0.005 | 1 0.010 | 1 0.012 | 1 0.036 | 1 0.001 | 1 0.013 | 1 0.016 | 1 0.004 | 1 0.019 | ||||||
B3LYP | 1 0.065 | 1 0.080 | 1 0.046 | 1 0.112 | 1 0.035 | 1 0.033 | 1 0.029 | 1 0.038 | 1 0.039 | 1 0.013 | 1 0.029 | 1 0.039 | 1 0.011 | 1 0.007 | 1 0.030 | 1 0.010 | 1 0.007 | |||
B3LYPultrafine | 1 0.032 | 1 0.036 | 1 0.008 | 1 0.028 | 1 0.005 | |||||||||||||||
B3PW91 | 1 0.059 | 1 0.068 | 1 0.033 | 1 0.098 | 1 0.019 | 1 0.017 | 1 0.012 | 1 0.022 | 1 0.023 | 1 0.026 | 1 0.012 | 1 0.024 | 1 0.006 | 1 0.009 | ||||||
mPW1PW91 | 1 0.051 | 1 0.059 | 1 0.025 | 1 0.089 | 1 0.011 | 1 0.009 | 1 0.004 | 1 0.013 | 1 0.015 | 1 0.033 | 1 0.004 | 1 0.016 | 1 0.013 | 1 0.007 | 1 0.014 | |||||
M06-2X | 1 0.029 | 1 0.051 | 1 0.020 | 1 0.073 | 1 0.001 | 1 0.000 | 1 0.005 | 1 0.006 | 1 0.007 | 1 0.041 | 1 0.020 | 1 0.001 | 1 0.008 | 1 0.019 | 1 0.000 | 1 0.019 | ||||
PBEPBE | 1 0.082 | 1 0.098 | 1 0.057 | 1 0.128 | 1 0.046 | 1 0.044 | 1 0.041 | 1 0.051 | 1 0.053 | 1 0.002 | 1 0.023 | 1 0.042 | 1 0.050 | 1 0.023 | 1 0.042 | 1 0.023 | ||||
PBEPBEultrafine | 1 0.043 | 1 0.047 | 1 0.020 | 1 0.039 | 1 0.020 | |||||||||||||||
PBE1PBE | 1 0.050 | 1 0.024 | 1 0.089 | 1 0.009 | 1 0.009 | 1 0.003 | 1 0.012 | 1 0.014 | 1 0.035 | 1 0.002 | 1 0.015 | 1 0.015 | 1 0.006 | 1 0.016 | ||||||
HSEh1PBE | 1 0.052 | 1 0.061 | 1 0.027 | 1 0.092 | 1 0.013 | 1 0.011 | 1 0.006 | 1 0.016 | 1 0.017 | 1 0.032 | 1 0.006 | 1 0.018 | 1 0.012 | 1 0.009 | 1 0.012 | |||||
TPSSh | 1 0.083 | 1 0.046 | 1 0.109 | 1 0.023 | 1 0.029 | 1 0.019 | 1 0.035 | 1 0.019 | 1 0.036 | 1 0.001 | 1 0.027 | 1 0.007 | ||||||||
wB97X-D | 1 0.023 | 1 0.002 | 1 0.002 | 1 0.006 | 1 0.002 | 1 0.002 | 1 0.019 | 1 0.019 | ||||||||||||
B97D3 | 1 0.085 | 1 0.036 | 1 0.033 | 1 0.039 | 1 0.016 | 1 0.044 | 1 0.015 | 1 0.025 | 1 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 | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 1 0.046 | 1 0.082 | 1 0.051 | 1 0.119 | 1 0.026 | 1 0.030 | 1 0.029 | 1 0.020 | 1 0.026 | 1 0.028 | 1 0.017 | 1 0.032 | 1 0.016 | 1 0.015 | 1 0.025 | 1 0.015 | 1 0.018 | ||
MP2=FULL | 1 0.046 | 1 0.081 | 1 0.051 | 1 0.118 | 1 0.023 | 1 0.027 | 1 0.025 | 1 0.023 | 1 0.025 | 1 0.040 | 1 0.017 | 1 0.031 | 1 0.019 | 1 0.018 | 1 0.022 | 1 0.024 | 1 0.023 | |||
MP3 | 1 0.030 | 1 0.024 | ||||||||||||||||||
MP3=FULL | 1 0.022 | 1 0.018 | ||||||||||||||||||
MP4 | 1 0.072 | 1 0.102 | 1 0.046 | 1 0.044 | 1 0.033 | 1 0.049 | 1 0.004 | 1 0.037 | 1 0.003 | |||||||||||
MP4=FULL | 1 0.102 | 1 0.043 | 1 0.043 | 1 0.047 | 1 0.001 | 1 0.034 | 1 0.007 | |||||||||||||
B2PLYP | 1 0.055 | 1 0.079 | 1 0.046 | 1 0.115 | 1 0.025 | 1 0.031 | 1 0.028 | 1 0.032 | 1 0.034 | 1 0.020 | 1 0.024 | 1 0.036 | 1 0.002 | 1 0.029 | 1 0.001 | |||||
B2PLYP=FULL | 1 0.055 | 1 0.079 | 1 0.046 | 1 0.115 | 1 0.032 | 1 0.030 | 1 0.027 | 1 0.032 | 1 0.034 | 1 0.020 | 1 0.024 | 1 0.035 | 1 0.002 | 1 0.028 | 1 0.000 | |||||
B2PLYP=FULLultrafine | 1 0.030 | 1 0.034 | 1 0.001 | 1 0.001 | ||||||||||||||||
Configuration interaction | CID | 1 0.072 | 1 0.036 | 1 0.105 | 1 0.015 | 1 0.005 | ||||||||||||||
CISD | 1 0.078 | 1 0.039 | 1 0.112 | 1 0.018 | 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-pVTZ | ||
Quadratic configuration interaction | QCISD | 1 0.077 | 1 0.097 | 1 0.057 | 1 0.134 | 1 0.030 | 1 0.035 | 1 0.031 | 1 0.029 | 1 0.031 | 1 0.025 | 1 0.019 | 1 0.039 | 1 0.015 | 1 0.025 | 1 0.016 | ||||
QCISD(T) | 1 0.049 | 1 0.045 | 1 0.011 | 1 0.032 | 1 0.052 | 1 0.003 | 1 0.037 | 1 0.000 | ||||||||||||
Coupled Cluster | CCD | 1 0.075 | 1 0.088 | 1 0.052 | 1 0.122 | 1 0.026 | 1 0.029 | 1 0.024 | 1 0.022 | 1 0.024 | 1 0.026 | 1 0.012 | 1 0.032 | 1 0.015 | 1 0.019 | 1 0.019 | ||||
CCSD | 1 0.030 | 1 0.030 | 1 0.025 | 1 0.017 | 1 0.038 | 1 0.015 | 1 0.020 | 1 0.024 | 1 0.017 | 1 0.024 | ||||||||||
CCSD=FULL | 1 0.027 | 1 0.038 | 1 0.017 | 1 0.036 | 1 0.019 | 1 0.023 | 1 0.021 | 1 0.025 | 1 0.029 | |||||||||||
CCSD(T) | 1 0.049 | 1 0.045 | 1 0.011 | 1 0.032 | 1 0.052 | 1 0.002 | 1 0.006 | 1 0.037 | 1 0.001 | 1 0.009 | ||||||||||
CCSD(T)=FULL | 1 0.046 | 1 0.031 | 1 0.050 | 1 0.001 | 1 0.009 | 1 0.034 | 1 0.010 | 1 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 | 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 0.047 | 1 0.045 | 1 0.052 | 1 0.038 | 1 0.055 | ||||
density functional | B1B95 | 1 0.097 | ||||||||
B3LYP | 1 0.118 | 1 0.115 | 1 0.120 | 1 0.107 | 1 0.006 | |||||
PBEPBE | 1 0.014 | |||||||||
Moller Plesset perturbation | MP2 | 1 0.131 | 1 0.125 | 1 0.129 | 1 0.117 | 1 0.015 |