IV.D.4. (XII.A.2.) |
Comparison of experiment and theory for rBrBr
Species with coordinate rBrBrSpecies | Name |
---|---|
Br2 | Bromine diatomic |
Click on an entry for a histogram of the difference distribution.
rms differences (calculated - experiment) in Å
semi-empirical | AM1 | 1 0.097 |
---|---|---|
PM3 | 3 0.162 | |
PM6 | 1 0.047 | |
composite | G2 | 2 0.005 |
G3 | 1 0.001 | |
G3B3 | 1 0.052 | |
G3MP2 | 1 0.001 | |
G4 | 1 0.040 | |
CBS-Q | 1 0.016 |
rms differences (calculated - experiment) in Å
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 0.005 | 2 0.162 | 2 0.011 | 2 0.145 | 2 0.005 | 2 0.005 | 2 0.005 | 2 0.008 | 1 0.008 | 2 0.025 | 2 0.009 | 1 0.017 | 2 0.016 | 2 0.005 | 2 0.008 | 2 0.017 | 2 0.005 | 2 0.008 | 1 0.017 | 2 0.005 |
density functional | LSDA | 1 0.038 | 2 0.157 | 2 0.028 | 1 0.147 | 1 0.000 | 2 0.000 | 2 0.001 | 1 0.012 | 2 0.012 | 2 0.029 | 2 0.011 | 2 0.009 | 2 0.012 | |||||||
BLYP | 1 0.083 | 2 0.222 | 2 0.039 | 2 0.216 | 3 0.074 | 2 0.071 | 2 0.074 | 2 0.088 | 1 0.087 | 2 0.044 | 1 0.065 | 1 0.091 | 2 0.087 | 2 0.067 | 1 0.086 | 1 0.068 | 1 0.087 | 1 0.068 | |||
B1B95 | 2 0.036 | 1 0.169 | 2 0.014 | 2 0.157 | 2 0.005 | 2 0.008 | 2 0.008 | 2 0.019 | 2 0.019 | 2 0.020 | 1 0.005 | 1 0.020 | 2 0.021 | 2 0.002 | 2 0.018 | 1 0.000 | 1 0.018 | 1 0.000 | |||
B3LYP | 2 0.057 | 2 0.193 | 2 0.013 | 2 0.184 | 2 0.041 | 2 0.041 | 2 0.042 | 2 0.053 | 1 0.052 | 2 0.012 | 1 0.031 | 1 0.057 | 2 0.054 | 2 0.034 | 2 0.032 | 2 0.054 | 2 0.034 | 2 0.032 | 1 0.054 | 1 0.034 | |
B3LYPultrafine | 1 0.194 | 1 0.040 | 1 0.040 | 1 0.042 | 1 0.052 | 1 0.012 | 1 0.031 | 1 0.057 | 1 0.053 | 1 0.034 | 1 0.053 | 1 0.038 | 1 0.054 | 1 0.034 | |||||||
B3PW91 | 1 0.045 | 2 0.178 | 2 0.006 | 2 0.165 | 2 0.017 | 2 0.017 | 2 0.018 | 2 0.027 | 1 0.026 | 2 0.011 | 1 0.007 | 1 0.031 | 2 0.029 | 2 0.009 | 1 0.029 | 1 0.010 | 1 0.030 | 1 0.010 | |||
mPW1PW91 | 2 0.063 | 2 0.171 | 2 0.012 | 2 0.157 | 2 0.010 | 2 0.010 | 2 0.010 | 2 0.019 | 1 0.018 | 2 0.018 | 1 0.000 | 1 0.023 | 2 0.021 | 2 0.002 | 1 0.022 | 1 0.003 | 1 0.022 | 1 0.003 | |||
M06-2X | 1 0.023 | 1 0.176 | 2 0.001 | 1 0.146 | 1 0.006 | 1 0.004 | 1 0.004 | 1 0.015 | 1 0.015 | 1 0.020 | 1 0.004 | 1 0.023 | 1 0.017 | 1 0.002 | 1 0.019 | 1 0.003 | 1 0.020 | 1 0.003 | |||
PBEPBE | 1 0.061 | 2 0.196 | 2 0.008 | 2 0.186 | 2 0.034 | 2 0.034 | 2 0.036 | 2 0.048 | 1 0.048 | 2 0.007 | 1 0.026 | 1 0.052 | 2 0.049 | 2 0.029 | 2 0.049 | 2 0.030 | 1 0.049 | 1 0.030 | |||
PBEPBEultrafine | 1 0.196 | 2 0.034 | 1 0.034 | 1 0.035 | 1 0.048 | 1 0.007 | 1 0.026 | 1 0.052 | 1 0.048 | 1 0.029 | 1 0.048 | 1 0.030 | 1 0.049 | 1 0.030 | |||||||
PBE1PBE | 1 0.034 | 1 0.014 | 1 0.014 | 1 0.157 | 1 0.007 | 1 0.007 | 1 0.008 | 1 0.016 | 1 0.016 | 1 0.021 | 1 0.003 | 1 0.021 | 1 0.019 | 1 0.000 | 1 0.019 | 1 0.000 | 1 0.020 | 1 0.000 | |||
HSEh1PBE | 1 0.036 | 2 0.174 | 1 0.011 | 1 0.162 | 2 0.012 | 1 0.011 | 1 0.012 | 1 0.022 | 1 0.022 | 1 0.017 | 1 0.002 | 1 0.027 | 1 0.024 | 2 0.004 | 1 0.024 | 1 0.005 | 1 0.025 | 1 0.005 | |||
TPSSh | 1 0.051 | 1 0.185 | 1 0.001 | 1 0.172 | 1 0.031 | 1 0.021 | 1 0.031 | 1 0.032 | 1 0.032 | 2 0.007 | 1 0.011 | 1 0.037 | 1 0.035 | 1 0.019 | 1 0.012 | 1 0.035 | 1 0.015 | 1 0.013 | 1 0.036 | 1 0.015 | |
wB97X-D | 1 0.037 | 1 0.162 | 2 0.010 | 1 0.149 | 2 0.013 | 1 0.006 | 2 0.013 | 1 0.016 | 2 0.020 | 1 0.022 | 1 0.002 | 2 0.026 | 2 0.017 | 2 0.004 | 1 0.001 | 1 0.018 | 2 0.005 | 1 0.001 | 1 0.019 | 1 0.001 | |
B97D3 | 1 0.075 | 2 0.207 | 1 0.019 | 1 0.196 | 2 0.048 | 1 0.048 | 2 0.050 | 1 0.063 | 2 0.063 | 1 0.019 | 2 0.041 | 2 0.067 | 1 0.061 | 2 0.042 | 1 0.040 | 1 0.062 | 2 0.044 | 1 0.040 | 1 0.063 | 1 0.043 | |
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 0.030 | 2 0.208 | 2 0.003 | 2 0.200 | 3 0.038 | 2 0.032 | 2 0.033 | 3 0.030 | 1 0.027 | 2 0.014 | 1 0.000 | 1 0.031 | 2 0.034 | 2 0.004 | 2 0.020 | 2 0.043 | 2 0.002 | 2 0.020 | 1 0.044 | 1 0.003 |
MP2=FULL | 1 0.030 | 2 0.208 | 2 0.002 | 2 0.201 | 2 0.027 | 2 0.027 | 2 0.028 | 2 0.023 | 1 0.023 | 2 0.024 | 1 0.012 | 1 0.031 | 2 0.033 | 2 0.009 | 2 0.024 | 2 0.043 | 1 0.012 | 1 0.025 | 1 0.044 | 1 0.014 | |
MP3 | 2 0.045 | 1 0.060 | 1 0.014 | 1 0.045 | 1 0.049 | 1 0.012 | 1 0.059 | 1 0.013 | |||||||||||||
MP3=FULL | 1 0.222 | 1 0.014 | 1 0.216 | 1 0.055 | 1 0.040 | 1 0.056 | 1 0.037 | 1 0.037 | 1 0.008 | 1 0.006 | 1 0.046 | 1 0.048 | 1 0.008 | 1 0.059 | 1 0.005 | 1 0.060 | 1 0.003 | ||||
MP4 | 2 0.233 | 2 0.050 | 1 0.048 | 1 0.020 | 1 0.053 | 1 0.056 | 2 0.018 | 1 0.065 | 1 0.019 | 1 0.066 | 1 0.018 | ||||||||||
MP4=FULL | 1 0.233 | 1 0.044 | 1 0.044 | 1 0.010 | 1 0.055 | 1 0.011 | 1 0.065 | 1 0.008 | 1 0.066 | 1 0.006 | |||||||||||
B2PLYP | 1 0.043 | 1 0.197 | 1 0.007 | 1 0.189 | 1 0.035 | 1 0.034 | 1 0.036 | 1 0.040 | 1 0.040 | 1 0.000 | 1 0.018 | 1 0.046 | 1 0.044 | 1 0.025 | 1 0.047 | 1 0.020 | 1 0.048 | 1 0.020 | |||
B2PLYP=FULL | 1 0.043 | 1 0.197 | 1 0.007 | 1 0.189 | 1 0.033 | 1 0.033 | 1 0.035 | 1 0.039 | 1 0.039 | 1 0.003 | 1 0.015 | 1 0.046 | 1 0.043 | 1 0.017 | 1 0.047 | 1 0.017 | 1 0.048 | 1 0.016 | |||
B2PLYP=FULLultrafine | 1 0.043 | 1 0.197 | 1 0.007 | 1 0.189 | 1 0.033 | 1 0.033 | 1 0.035 | 1 0.039 | 1 0.039 | 1 0.003 | 1 0.015 | 1 0.046 | 1 0.043 | 1 0.017 | 1 0.047 | 1 0.017 | 1 0.048 | 1 0.016 | |||
Configuration interaction | CID | 2 0.223 | 2 0.006 | 2 0.216 | 2 0.033 | 2 0.028 | 1 0.000 | 1 0.037 | 1 0.004 | 1 0.042 | 1 0.005 | ||||||||||
CISD | 2 0.226 | 2 0.007 | 2 0.220 | 2 0.034 | 2 0.030 | 1 0.001 | 1 0.038 | 1 0.004 | 1 0.043 | 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 2 0.237 | 2 0.017 | 2 0.232 | 2 0.046 | 2 0.046 | 2 0.048 | 2 0.043 | 1 0.043 | 2 0.001 | 1 0.015 | 1 0.047 | 2 0.052 | 2 0.012 | 1 0.059 | 1 0.013 | 1 0.060 | 1 0.012 | |||
QCISD(T) | 2 0.053 | 1 0.052 | 1 0.023 | 1 0.057 | 1 0.061 | 1 0.020 | 1 0.069 | 1 0.022 | 1 0.070 | 1 0.021 | |||||||||||
QCISD(T)=FULL | 1 0.048 | 1 0.050 | 1 0.013 | 1 0.060 | 1 0.015 | 1 0.002 | 1 0.069 | 1 0.011 | 1 0.003 | 1 0.070 | 1 0.009 | ||||||||||
Coupled Cluster | CCD | 2 0.232 | 2 0.015 | 2 0.226 | 2 0.044 | 2 0.044 | 2 0.046 | 2 0.040 | 1 0.040 | 2 0.001 | 1 0.012 | 1 0.044 | 2 0.049 | 1 0.010 | 1 0.056 | 1 0.011 | 1 0.057 | 1 0.010 | |||
CCSD | 2 0.046 | 1 0.046 | 1 0.048 | 1 0.042 | 1 0.042 | 1 0.001 | 1 0.014 | 1 0.047 | 1 0.052 | 1 0.012 | 1 0.006 | 1 0.059 | 1 0.013 | 1 0.006 | 1 0.060 | 1 0.012 | |||||
CCSD=FULL | 1 0.041 | 1 0.008 | 1 0.004 | 1 0.047 | 1 0.051 | 1 0.007 | 1 0.010 | 1 0.059 | 1 0.003 | 1 0.011 | 1 0.060 | 1 0.001 | |||||||||
CCSD(T) | 2 0.053 | 1 0.053 | 1 0.055 | 1 0.052 | 1 0.052 | 1 0.009 | 1 0.023 | 1 0.057 | 2 0.060 | 2 0.021 | 1 0.002 | 2 0.068 | 2 0.022 | 1 0.003 | 1 0.070 | 1 0.021 | |||||
CCSD(T)=FULL | 1 0.048 | 1 0.012 | 1 0.056 | 1 0.060 | 1 0.015 | 1 0.002 | 1 0.069 | 1 0.012 | 1 0.004 | 1 0.070 | 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 |
rms differences (calculated - experiment) in Å
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 2 0.111 | 2 0.111 | 2 0.181 | 2 0.118 | 1 0.009 | 2 0.004 | |||
ROHF | 1 0.009 | |||||||||
density functional | LSDA | 1 0.006 | ||||||||
BLYP | 1 0.068 | 1 0.069 | ||||||||
B1B95 | 2 0.147 | 1 0.000 | 1 0.000 | |||||||
B3LYP | 2 0.167 | 2 0.167 | 2 0.229 | 2 0.170 | 1 0.034 | 2 0.038 | ||||
B3LYPultrafine | 1 0.034 | 1 0.035 | ||||||||
B3PW91 | 1 0.010 | 1 0.010 | ||||||||
mPW1PW91 | 1 0.002 | 1 0.003 | ||||||||
M06-2X | 1 0.004 | 1 0.005 | ||||||||
PBEPBE | 1 0.030 | 2 0.032 | ||||||||
PBEPBEultrafine | 1 0.030 | 1 0.030 | ||||||||
PBE1PBE | 1 0.000 | 1 0.000 | ||||||||
HSEh1PBE | 1 0.005 | 1 0.005 | ||||||||
TPSSh | 1 0.015 | 1 0.016 | ||||||||
wB97X-D | 1 0.125 | 1 0.125 | 1 0.188 | 1 0.127 | 1 0.000 | 1 0.001 | ||||
B97D3 | 1 0.045 | 1 0.044 | ||||||||
Moller Plesset perturbation | MP2 | 2 0.183 | 2 0.183 | 2 0.238 | 2 0.183 | 1 0.008 | 2 0.005 | |||
MP2=FULL | 1 0.010 | 1 0.010 | ||||||||
MP3 | 1 0.009 | 1 0.010 | ||||||||
MP3=FULL | 1 0.007 | 1 0.008 | ||||||||
MP4 | 1 0.014 | 1 0.016 | ||||||||
MP4=FULL | 1 0.011 | 1 0.012 | ||||||||
B2PLYP | 1 0.018 | 1 0.019 | ||||||||
B2PLYP=FULL | 1 0.017 | 1 0.018 | ||||||||
B2PLYP=FULLultrafine | 1 0.017 | 1 0.018 | ||||||||
Configuration interaction | CID | 1 0.008 | 1 0.009 | |||||||
CISD | 1 0.007 | 1 0.008 | ||||||||
Quadratic configuration interaction | QCISD | 1 0.009 | 1 0.011 | |||||||
QCISD(T) | 1 0.018 | 1 0.019 | ||||||||
QCISD(T)=FULL | 1 0.015 | 1 0.015 | ||||||||
Coupled Cluster | CCD | 1 0.007 | 1 0.008 | |||||||
CCSD | 1 0.009 | 1 0.010 | ||||||||
CCSD=FULL | 1 0.006 | 1 0.007 | ||||||||
CCSD(T) | 1 0.018 | 1 0.019 | ||||||||
CCSD(T)=FULL | 1 0.015 | 1 0.015 |