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Comparison of experiment and theory for rClI

Species with coordinate rClI
Species Name
ICl Iodine monochloride
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 0.169 1 0.037   1 0.027 1 0.024
density functional LSDA 1 0.168 1 0.031   1 0.031  
BLYP 1 0.236 1 0.099   1 0.103  
B1B95   1 0.036   1 0.033  
B3LYP 1 0.205 1 0.070   1 0.069 1 0.023
B3LYPultrafine 1 0.208 1 0.068   1 0.070  
B3PW91 1 0.186 1 0.049   1 0.045  
mPW1PW91 1 0.178 1 0.041   1 0.037  
M06-2X 1 0.171 2 0.035   1 0.036  
PBEPBE 1 0.206 1 0.066   1 0.066 1 0.018
PBEPBEultrafine 1 0.210 1 0.064   1 0.067  
PBE1PBE   1 0.039   1 0.035  
HSEh1PBE 1 0.183 1 0.044   1 0.041  
wB97X-D   1 0.036      
B97D3 1 0.210        
3-21G 3-21G* 6-31G* 6-311G* Def2TZVPP
Moller Plesset perturbation MP2 1 0.222 1 0.053 1 0.051 2 0.049 1 0.022
MP2=FULL 1 0.222 1 0.052   1 0.047  
MP4 1 0.243 1 0.071   1 0.067  
Configuration interaction CID 1 0.229 1 0.054   1 0.042  
CISD 1 0.235 1 0.056   1 0.043  
3-21G 3-21G* 6-31G* 6-311G* Def2TZVPP
Quadratic configuration interaction QCISD 1 0.247 1 0.068   1 0.061  
QCISD(T) 1 0.252 1 0.076   1 0.071  
Coupled Cluster CCD 1 0.238 1 0.063   1 0.056  
CCSD 1 0.246 1 0.068   1 0.060  
CCSD(T) 1 0.252 1 0.076   1 0.071  
CCSD(T)=FULL 1 0.252 1 0.076   1 0.072  
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 0.121   1 0.122   1 0.140 1 0.147
density functional LSDA         1 0.163   1 0.163   1 0.179 1 0.176
BLYP         1 0.209   1 0.207   1 0.224 1 0.227
B1B95         1 0.153   1 0.152   1 0.170 1 0.169
B3LYP         1 0.176   1 0.175   1 0.192 1 0.195
B3LYPultrafine         1 0.177   1 0.176   1 0.192 1 0.195
B3PW91         1 0.158   1 0.157   1 0.175 1 0.177
mPW1PW91         1 0.149   1 0.148   1 0.166 1 0.169
M06-2X         1 0.140   1 0.141   1 0.156 1 0.160
PBEPBE         1 0.180   1 0.179   1 0.196 1 0.198
PBEPBEultrafine         1 0.181   1 0.180   1 0.196 1 0.199
PBE1PBE         1 0.147   1 0.147   1 0.164 1 0.167
HSEh1PBE         1 0.151   1 0.151   1 0.168 1 0.171
Moller Plesset perturbation MP2         1 0.185   1 0.185   1 0.195 1 0.204
MP2=FULL         1 0.185   1 0.185   1 0.195 1 0.205
MP4         1 0.213   1 0.210   1 0.225 1 0.230
Configuration interaction CID         1 0.202   1 0.197   1 0.215 1 0.217
CISD         1 0.209   1 0.203   1 0.222 1 0.223
Quadratic configuration interaction QCISD         1 0.218   1 0.213   1 0.231 1 0.234
QCISD(T)         1 0.221   1 0.217   1 0.235 1 0.239
Coupled Cluster CCD         1 0.209   1 0.205   1 0.222 1 0.226
CCSD         1 0.217   1 0.212   1 0.231 1 0.233
CCSD(T)         1 0.221   1 0.217   1 0.235 1 0.239
CCSD(T)=FULL         1 0.221   1 0.217   1 0.235 1 0.240
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.