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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*
hartree fock HF 1 0.172 1 0.008   1 0.023
density functional LSDA 1 0.168 1 0.015   1 0.015
BLYP 1 0.242 1 0.058   1 0.099
B1B95 1 0.176 1 0.005   1 0.021
B3LYP 1 0.210 1 0.030   1 0.063
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 1 0.006   1 0.024
PBEPBE 1 0.211 1 0.022   1 0.057
PBEPBEultrafine 1 0.211 1 0.023   1 0.057
PBE1PBE 1 0.180 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*
Moller Plesset perturbation MP2 1 0.221 1 0.021 1 0.060 2 0.041
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*
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*

rms differences (calculated - experiment) in Å
Methods with effective core potentials (select basis sets)
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.