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 |
---|---|
BrF3 | Bromine trifluoride |
BrF5 | bromine pentafluoride |
BrF | Bromine monofluoride |
semi-empirical | AM1 | 3 0.080 |
---|---|---|
PM3 | 3 0.054 | |
PM6 | 5 0.042 | |
composite | G2 | 1 0.022 |
G3 | 1 0.019 | |
G3B3 | 5 0.071 | |
G3MP2 | 1 0.019 | |
G4 | 5 0.020 | |
CBS-Q | 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-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1 0.012 | 5 0.017 | 5 0.024 | 5 0.059 | 5 0.024 | 5 0.024 | 3 0.022 | 5 0.016 | 5 0.016 | 5 0.057 | 5 0.045 | 5 0.032 | 5 0.015 | 5 0.048 | 1 0.046 | 5 0.021 | 3 0.046 | 1 0.046 | 1 0.017 | 5 0.048 |
density functional | LSDA | 5 0.164 | 5 0.086 | 5 0.035 | 5 0.126 | 5 0.029 | 5 0.029 | 5 0.036 | 5 0.044 | 5 0.044 | 5 0.021 | 5 0.042 | 5 0.015 | 5 0.037 | |||||||
BLYP | 1 0.101 | 5 0.147 | 5 0.081 | 5 0.185 | 5 0.056 | 5 0.079 | 5 0.091 | 5 0.099 | 5 0.099 | 5 0.037 | 1 0.053 | 1 0.071 | 3 0.086 | 5 0.064 | 5 0.089 | 1 0.050 | 1 0.069 | 1 0.049 | |||
B1B95 | 3 0.129 | 1 0.065 | 5 0.032 | 5 0.118 | 5 0.022 | 5 0.024 | 5 0.029 | 5 0.039 | 5 0.039 | 5 0.020 | 1 0.002 | 1 0.014 | 5 0.038 | 5 0.009 | 5 0.028 | 5 0.009 | 1 0.016 | 1 0.006 | |||
B3LYP | 3 0.141 | 5 0.091 | 5 0.047 | 5 0.135 | 5 0.041 | 5 0.041 | 5 0.049 | 5 0.057 | 5 0.057 | 5 0.011 | 1 0.020 | 5 0.044 | 5 0.054 | 5 0.023 | 1 0.013 | 5 0.049 | 5 0.025 | 1 0.013 | 1 0.037 | 1 0.016 | |
B3LYPultrafine | 1 0.080 | 1 0.028 | 1 0.028 | 1 0.035 | 1 0.050 | 1 0.007 | 1 0.020 | 1 0.036 | 1 0.046 | 3 0.019 | 1 0.038 | 5 0.025 | 1 0.037 | 1 0.016 | |||||||
B3PW91 | 1 0.070 | 5 0.082 | 5 0.039 | 5 0.126 | 5 0.032 | 5 0.032 | 5 0.037 | 5 0.046 | 5 0.046 | 5 0.014 | 1 0.007 | 1 0.023 | 5 0.045 | 5 0.013 | 5 0.037 | 1 0.004 | 1 0.025 | 1 0.003 | |||
mPW1PW91 | 3 0.043 | 5 0.071 | 5 0.033 | 5 0.116 | 5 0.024 | 5 0.024 | 5 0.029 | 5 0.038 | 5 0.038 | 5 0.020 | 1 0.001 | 1 0.016 | 5 0.037 | 5 0.009 | 5 0.030 | 1 0.003 | 1 0.018 | 1 0.003 | |||
M06-2X | 1 0.042 | 1 0.052 | 5 0.027 | 1 0.072 | 5 0.017 | 1 0.002 | 1 0.006 | 1 0.022 | 1 0.022 | 1 0.028 | 5 0.011 | 1 0.010 | 1 0.020 | 1 0.008 | 1 0.010 | 1 0.008 | 1 0.010 | 1 0.008 | |||
PBEPBE | 1 0.092 | 5 0.126 | 5 0.064 | 5 0.166 | 5 0.060 | 5 0.060 | 5 0.070 | 5 0.078 | 5 0.078 | 5 0.022 | 3 0.042 | 1 0.050 | 5 0.074 | 5 0.043 | 5 0.069 | 3 0.040 | 1 0.049 | 1 0.029 | |||
PBEPBEultrafine | 1 0.098 | 3 0.053 | 1 0.039 | 1 0.047 | 1 0.063 | 1 0.003 | 1 0.033 | 1 0.050 | 1 0.057 | 1 0.027 | 1 0.050 | 1 0.029 | 1 0.049 | 1 0.029 | |||||||
PBE1PBE | 1 0.062 | 1 0.025 | 1 0.025 | 1 0.088 | 5 0.024 | 1 0.010 | 1 0.014 | 1 0.029 | 1 0.029 | 1 0.024 | 1 0.000 | 1 0.015 | 1 0.028 | 1 0.005 | 1 0.018 | 1 0.004 | 1 0.018 | 1 0.004 | |||
HSEh1PBE | 1 0.063 | 5 0.065 | 1 0.028 | 1 0.091 | 5 0.027 | 1 0.013 | 5 0.032 | 1 0.033 | 1 0.033 | 1 0.022 | 1 0.003 | 1 0.018 | 1 0.031 | 5 0.011 | 1 0.021 | 1 0.001 | 1 0.021 | 1 0.001 | |||
TPSSh | 1 0.078 | 1 0.079 | 1 0.038 | 1 0.103 | 5 0.040 | 1 0.024 | 5 0.045 | 1 0.045 | 1 0.045 | 5 0.013 | 1 0.015 | 1 0.031 | 1 0.042 | 5 0.022 | 1 0.007 | 1 0.033 | 1 0.011 | 1 0.008 | 1 0.032 | 1 0.010 | |
wB97X-D | 1 0.063 | 1 0.061 | 5 0.038 | 1 0.087 | 5 0.027 | 1 0.011 | 5 0.031 | 1 0.031 | 5 0.038 | 1 0.024 | 1 0.001 | 5 0.025 | 5 0.033 | 5 0.011 | 1 0.006 | 1 0.019 | 5 0.011 | 1 0.006 | 1 0.019 | 1 0.004 | |
B97D3 | 1 0.095 | 5 0.071 | 1 0.050 | 1 0.124 | 5 0.048 | 1 0.039 | 5 0.049 | 1 0.061 | 5 0.055 | 1 0.001 | 5 0.037 | 5 0.068 | 1 0.056 | 5 0.035 | 1 0.023 | 1 0.049 | 5 0.042 | 1 0.024 | 1 0.048 | 5 0.042 | |
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 0.052 | 5 0.075 | 5 0.040 | 5 0.142 | 5 0.035 | 5 0.033 | 5 0.042 | 5 0.042 | 5 0.044 | 5 0.017 | 1 0.009 | 5 0.031 | 5 0.046 | 5 0.010 | 1 0.005 | 5 0.038 | 5 0.009 | 1 0.008 | 1 0.033 | 1 0.002 |
MP2=FULL | 1 0.052 | 5 0.075 | 5 0.040 | 5 0.141 | 5 0.032 | 5 0.029 | 5 0.038 | 5 0.044 | 5 0.044 | 3 0.025 | 1 0.006 | 1 0.030 | 5 0.045 | 5 0.010 | 1 0.007 | 3 0.032 | 1 0.008 | 1 0.011 | 1 0.031 | 1 0.012 | |
MP3 | 5 0.024 | 5 0.027 | 1 0.001 | 1 0.019 | 1 0.041 | 1 0.009 | 1 0.023 | 1 0.013 | |||||||||||||
MP3=FULL | 1 0.076 | 1 0.043 | 1 0.105 | 5 0.024 | 1 0.021 | 5 0.028 | 1 0.037 | 1 0.037 | 1 0.028 | 1 0.004 | 1 0.020 | 1 0.041 | 1 0.011 | 1 0.022 | 1 0.018 | 1 0.021 | 1 0.022 | ||||
MP4 | 5 0.094 | 5 0.041 | 1 0.058 | 1 0.023 | 1 0.045 | 1 0.057 | 3 0.010 | 1 0.046 | 1 0.012 | 1 0.045 | 1 0.011 | ||||||||||
MP4=FULL | 1 0.092 | 1 0.035 | 1 0.057 | 1 0.020 | 1 0.056 | 1 0.008 | 1 0.043 | 1 0.005 | 1 0.042 | 1 0.000 | |||||||||||
B2PLYP | 1 0.062 | 1 0.076 | 1 0.040 | 1 0.108 | 5 0.037 | 1 0.027 | 1 0.035 | 1 0.047 | 1 0.047 | 1 0.010 | 1 0.016 | 1 0.033 | 1 0.045 | 5 0.016 | 1 0.036 | 1 0.010 | 1 0.036 | 1 0.010 | |||
B2PLYP=FULL | 1 0.062 | 1 0.078 | 1 0.040 | 1 0.108 | 1 0.026 | 1 0.026 | 1 0.034 | 1 0.047 | 1 0.047 | 1 0.013 | 1 0.015 | 1 0.034 | 1 0.045 | 1 0.008 | 1 0.036 | 1 0.008 | 1 0.035 | 1 0.006 | |||
B2PLYP=FULLultrafine | 1 0.062 | 1 0.076 | 1 0.040 | 1 0.108 | 5 0.035 | 1 0.026 | 1 0.034 | 1 0.047 | 1 0.047 | 1 0.013 | 1 0.015 | 1 0.034 | 5 0.051 | 5 0.014 | 1 0.036 | 5 0.014 | 1 0.035 | 1 0.006 | |||
Configuration interaction | CID | 5 0.050 | 5 0.028 | 5 0.099 | 5 0.012 | 3 0.017 | 3 0.017 | 1 0.012 | 1 0.030 | 1 0.022 | 1 0.013 | 1 0.025 | |||||||||
CISD | 5 0.053 | 5 0.029 | 5 0.103 | 5 0.013 | 3 0.019 | 3 0.019 | 1 0.010 | 1 0.034 | 1 0.020 | 1 0.015 | 1 0.023 | ||||||||||
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 | 5 0.078 | 5 0.043 | 5 0.138 | 5 0.030 | 5 0.029 | 5 0.036 | 3 0.041 | 3 0.041 | 3 0.019 | 1 0.006 | 1 0.030 | 3 0.047 | 1 0.003 | 1 0.033 | 1 0.004 | 1 0.032 | 1 0.005 | |||
QCISD(T) | 5 0.039 | 1 0.058 | 1 0.018 | 1 0.041 | 1 0.059 | 1 0.007 | 1 0.041 | 1 0.007 | 1 0.040 | 1 0.005 | |||||||||||
QCISD(T)=FULL | 1 0.035 | 1 0.041 | 1 0.015 | 1 0.058 | 1 0.005 | 1 0.001 | 1 0.039 | 1 0.001 | 1 0.005 | 1 0.038 | 1 0.005 | ||||||||||
Coupled Cluster | CCD | 5 0.070 | 5 0.039 | 5 0.128 | 5 0.027 | 5 0.024 | 5 0.028 | 3 0.033 | 3 0.033 | 3 0.024 | 1 0.000 | 1 0.022 | 3 0.041 | 1 0.008 | 1 0.025 | 1 0.010 | 1 0.024 | 1 0.011 | |||
CCSD | 5 0.028 | 1 0.029 | 1 0.034 | 1 0.045 | 1 0.045 | 1 0.014 | 1 0.004 | 1 0.027 | 1 0.048 | 1 0.004 | 1 0.012 | 1 0.030 | 1 0.006 | 1 0.015 | 1 0.029 | 1 0.007 | |||||
CCSD=FULL | 1 0.026 | 1 0.025 | 1 0.001 | 1 0.027 | 1 0.047 | 1 0.007 | 1 0.014 | 1 0.028 | 1 0.013 | 1 0.018 | 1 0.027 | 1 0.018 | |||||||||
CCSD(T) | 5 0.037 | 1 0.038 | 1 0.044 | 1 0.057 | 1 0.057 | 1 0.006 | 1 0.017 | 1 0.040 | 1 0.059 | 1 0.007 | 1 0.000 | 1 0.040 | 1 0.006 | 1 0.002 | 1 0.040 | 1 0.004 | |||||
CCSD(T)=FULL | 1 0.035 | 1 0.014 | 1 0.040 | 1 0.058 | 1 0.004 | 1 0.002 | 1 0.038 | 1 0.002 | 1 0.006 | 1 0.037 | 1 0.006 | ||||||||||
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 | 5 0.092 | 5 0.089 | 5 0.081 | 5 0.079 | 1 0.041 | 5 0.052 | |||
ROHF | 1 0.041 | |||||||||
density functional | LSDA | 1 0.002 | ||||||||
BLYP | 1 0.049 | 1 0.049 | ||||||||
B1B95 | 5 0.145 | 1 0.005 | 1 0.006 | |||||||
B3LYP | 5 0.163 | 5 0.160 | 5 0.156 | 5 0.152 | 1 0.017 | 5 0.024 | ||||
B3LYPultrafine | 1 0.017 | 1 0.016 | ||||||||
B3PW91 | 1 0.004 | 1 0.002 | ||||||||
mPW1PW91 | 1 0.002 | 1 0.004 | ||||||||
M06-2X | 1 0.006 | 1 0.010 | ||||||||
PBEPBE | 1 0.029 | 5 0.039 | ||||||||
PBEPBEultrafine | 1 0.029 | 1 0.028 | ||||||||
PBE1PBE | 1 0.004 | 1 0.005 | ||||||||
HSEh1PBE | 1 0.000 | 1 0.002 | ||||||||
TPSSh | 1 0.011 | 1 0.010 | ||||||||
wB97X-D | 1 0.109 | 1 0.107 | 1 0.112 | 1 0.102 | 1 0.002 | 1 0.004 | ||||
B97D3 | 1 0.027 | 1 0.026 | ||||||||
Moller Plesset perturbation | MP2 | 5 0.182 | 5 0.175 | 5 0.171 | 5 0.166 | 1 0.000 | 5 0.009 | |||
MP2=FULL | 1 0.002 | 1 0.001 | ||||||||
ROMP2 | 1 0.000 | |||||||||
MP3 | 1 0.009 | 1 0.010 | ||||||||
MP3=FULL | 1 0.010 | 1 0.011 | ||||||||
MP4 | 1 0.011 | 1 0.012 | ||||||||
MP4=FULL | 1 0.009 | 1 0.010 | ||||||||
B2PLYP | 1 0.010 | 1 0.010 | ||||||||
B2PLYP=FULL | 1 0.009 | 1 0.009 | ||||||||
B2PLYP=FULLultrafine | 1 0.009 | 1 0.009 | ||||||||
Configuration interaction | CID | 1 0.022 | 1 0.024 | |||||||
CISD | 1 0.019 | 1 0.022 | ||||||||
Quadratic configuration interaction | QCISD | 1 0.002 | 1 0.003 | |||||||
QCISD(T) | 1 0.008 | 1 0.007 | ||||||||
QCISD(T)=FULL | 1 0.006 | 1 0.006 | ||||||||
Coupled Cluster | CCD | 1 0.008 | 1 0.009 | |||||||
CCSD | 1 0.004 | 1 0.005 | ||||||||
CCSD=FULL | 1 0.006 | 1 0.006 | ||||||||
CCSD(T) | 1 0.007 | 1 0.007 | ||||||||
CCSD(T)=FULL | 1 0.005 | 1 0.005 |