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Comparison of experiment and theory for rBrI

18 10 23 14 56
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
semi-empirical PM3 1 0.092

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 0.223      
3-21G 3-21G* 6-31G* 6-311G*
Moller Plesset perturbation MP2 1 0.221 1 0.021 1 0.060 1 0.046
MP2=FULL 1 0.222 1 0.020   1 0.038
MP4 1 0.248 1 0.039   1 0.058
B2PLYP 1 0.211 1 0.025   1 0.050
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 cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 1 0.107   1 0.107   1 0.160 1 0.126 1 0.003   1 0.005
ROHF             1 0.003   1 0.005
density functional LSDA 1 0.147   1 0.147   1 0.191 1 0.161 1 0.009   1 0.016
BLYP 1 0.195   1 0.195   1 0.240 1 0.209 1 0.071   1 0.066
B1B95 1 0.136   1 0.136   1 0.183 1 0.150 1 0.002   1 0.006
B3LYP 1 0.161   1 0.161   1 0.208 1 0.176 1 0.037   1 0.031
B3LYPultrafine 1 0.161   1 0.161   1 0.208 1 0.176 1 0.037   1 0.031
B3PW91 1 0.140   1 0.140   1 0.187 1 0.154 1 0.010   1 0.005
mPW1PW91 1 0.131   1 0.131   1 0.179 1 0.145 1 0.002   1 0.003
M06-2X 1 0.127   1 0.127   1 0.173 1 0.143 1 0.001   1 0.002
PBEPBE 1 0.162   1 0.162   1 0.207 1 0.176 1 0.031   1 0.025
PBEPBEultrafine 1 0.162   1 0.162   1 0.207 1 0.176 1 0.031   1 0.025
PBE1PBE 1 0.129   1 0.129   1 0.177 1 0.143 1 0.000   1 0.005
HSEh1PBE 1 0.133   1 0.133   1 0.181 1 0.148 1 0.006   1 0.001
TPSSh             1 0.015   1 0.010
wB97X-D             1 0.002   1 0.003
B97D3             1 0.049   1 0.043
Moller Plesset perturbation MP2 1 0.175   1 0.175   1 0.217 1 0.189 1 0.007   1 0.014
MP2=FULL 1 0.175   1 0.175   1 0.217 1 0.189 1 0.009   1 0.017
ROMP2             1 0.008   1 0.014
MP3             1 0.010   1 0.007
MP3=FULL             1 0.008   1 0.005
MP4 1 0.208   1 0.208   1 0.255 1 0.227 1 0.014   1 0.011
MP4=FULL             1 0.013   1 0.008
B2PLYP 1 0.162   1 0.162   1 0.209 1 0.178 1 0.019   1 0.014
B2PLYP=FULL             1 0.018   1 0.013
B2PLYP=FULLultrafine             1 0.018   1 0.013
Configuration interaction CID 1 0.200   1 0.200   1 0.248 1 0.220 1 0.006   1 0.016
CISD 1 0.205   1 0.205   1 0.254 1 0.225 1 0.005   1 0.016
Quadratic configuration interaction QCISD 1 0.213   1 0.213   1 0.262 1 0.234 1 0.010   1 0.006
QCISD(T) 1 0.217   1 0.217   1 0.266 1 0.238 1 0.018   1 0.016
QCISD(T)=FULL             1 0.016   1 0.012
Coupled Cluster CCD 1 0.207   1 0.207   1 0.255 1 0.227 1 0.007   1 0.003
CCSD 1 0.213   1 0.213   1 0.262 1 0.233 1 0.010   1 0.006
CCSD=FULL             1 0.008   1 0.003
CCSD(T) 1 0.217   1 0.217   1 0.266 1 0.238 1 0.018   1 0.015
CCSD(T)=FULL 1 0.217   1 0.217   1 0.266 1 0.238 1 0.016   1 0.012
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.