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Comparison of experiment and theory for rBrI

Species with coordinate rBrI
Species Name
IBr Iodine monobromide
The small prefix is the number of bonds with completed calculations.
Click on an entry for a histogram of the difference distribution.
rms differences (calculated - experiment) in Å
Methods with predefined basis sets

rms differences (calculated - experiment) in Å
Methods with standard basis sets
3-21G 3-21G* 6-31G* 6-311G* Def2TZVPP
hartree fock HF 1 0.172 1 0.008   1 0.023 1 0.025
density functional LSDA 1 0.168 1 0.015   1 0.015  
BLYP 1 0.242 1 0.058   1 0.099  
B1B95   1 0.005   1 0.021  
B3LYP 1 0.210 1 0.030   1 0.063 1 0.027
B3LYPultrafine 1 0.210 1 0.031   1 0.063  
B3PW91 1 0.189 1 0.008   1 0.035  
mPW1PW91 1 0.181 1 0.002   1 0.027  
M06-2X 1 0.177 2 0.006   1 0.024  
PBEPBE 1 0.211 1 0.022   1 0.057 1 0.020
PBEPBEultrafine 1 0.211 1 0.023   1 0.057  
PBE1PBE   1 0.001   1 0.025  
HSEh1PBE 1 0.186 1 0.004   1 0.032  
wB97X-D   1 0.023      
B97D3 1 0.219        
3-21G 3-21G* 6-31G* 6-311G* Def2TZVPP
Moller Plesset perturbation MP2 1 0.221 1 0.021 1 0.060 2 0.041 1 0.029
MP2=FULL 1 0.222 1 0.020   1 0.038  
MP4 1 0.248 1 0.039   1 0.058  
Configuration interaction CID 1 0.237 1 0.025   1 0.031  
CISD 1 0.241 1 0.026   1 0.032  
3-21G 3-21G* 6-31G* 6-311G* Def2TZVPP
Quadratic configuration interaction QCISD 1 0.253 1 0.036   1 0.053  
QCISD(T) 1 0.257 1 0.042   1 0.062  
Coupled Cluster CCD 1 0.247 1 0.034   1 0.049  
CCSD 1 0.253 1 0.036   1 0.053  
CCSD(T) 1 0.257 1 0.042   1 0.062  
CCSD(T)=FULL 1 0.258 1 0.041   1 0.064  
3-21G 3-21G* 6-31G* 6-311G* Def2TZVPP

rms differences (calculated - experiment) in Å
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         1 0.107   1 0.107   1 0.160 1 0.126
density functional LSDA         1 0.147   1 0.147   1 0.191 1 0.161
BLYP         1 0.195   1 0.195   1 0.240 1 0.209
B1B95         1 0.136   1 0.136   1 0.183 1 0.150
B3LYP         1 0.161   1 0.161   1 0.208 1 0.176
B3LYPultrafine         1 0.161   1 0.161   1 0.208 1 0.176
B3PW91         1 0.140   1 0.140   1 0.187 1 0.154
mPW1PW91         1 0.131   1 0.131   1 0.179 1 0.145
M06-2X         1 0.127   1 0.127   1 0.173 1 0.143
PBEPBE         1 0.162   1 0.162   1 0.207 1 0.176
PBEPBEultrafine         1 0.162   1 0.162   1 0.207 1 0.176
PBE1PBE         1 0.129   1 0.129   1 0.177 1 0.143
HSEh1PBE         1 0.133   1 0.133   1 0.181 1 0.148
Moller Plesset perturbation MP2         1 0.175   1 0.175   1 0.217 1 0.189
MP2=FULL         1 0.175   1 0.175   1 0.217 1 0.189
MP4         1 0.208   1 0.208   1 0.255 1 0.227
Configuration interaction CID         1 0.200   1 0.200   1 0.248 1 0.220
CISD         1 0.205   1 0.205   1 0.254 1 0.225
Quadratic configuration interaction QCISD         1 0.213   1 0.213   1 0.262 1 0.234
QCISD(T)         1 0.217   1 0.217   1 0.266 1 0.238
Coupled Cluster CCD         1 0.207   1 0.207   1 0.255 1 0.227
CCSD         1 0.213   1 0.213   1 0.262 1 0.233
CCSD(T)         1 0.217   1 0.217   1 0.266 1 0.238
CCSD(T)=FULL         1 0.217   1 0.217   1 0.266 1 0.238
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.