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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*
hartree fock HF 1 0.169 1 0.037   1 0.027
density functional LSDA 1 0.168 1 0.031   1 0.031
BLYP 1 0.236 1 0.099   1 0.103
B1B95 1 0.174 1 0.036   1 0.033
B3LYP 1 0.205 1 0.070   1 0.069
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 1 0.035   1 0.036
PBEPBE 1 0.206 1 0.066   1 0.066
PBEPBEultrafine 1 0.210 1 0.064   1 0.067
PBE1PBE 1 0.177 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*
Moller Plesset perturbation MP2 1 0.222 1 0.053 1 0.051 2 0.049
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*
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*

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 0.121   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.