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Comparison of experiment and theory for rClCa

Species with coordinate rClCa
Species Name
CaCl calcium 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
semi-empirical PM6 1 0.046
composite G2 1 0.146
G3B3 1 0.002
G4 1 0.011

rms differences (calculated - experiment) in Å
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ
hartree fock HF 1 0.146 1 0.246 1 0.193 1 0.257 1 0.146 1 0.146 1 0.153 1 0.083 1 0.083 1 0.106 1 0.212    
ROHF 1 0.145 1 0.246 1 0.193 1 0.257 1 0.146 1 0.146 1 0.153 1 0.083 1 0.083 1 0.106      
density functional LSDA 1 0.126 1 0.206 1 0.142 1 0.215 1 0.088 1 0.088 1 0.097 1 0.047 1 0.047 1 0.033      
SVWN   1 0.206     1 0.088   1 0.097       1 0.176    
BLYP 1 0.168 1 0.263 1 0.197 1 0.270 2 0.146 1 0.146 1 0.160 1 0.024 1 0.024 1 0.096      
B1B95 1 0.145 1 0.233 1 0.176 1 0.242 1 0.117 1 0.117 1 0.126 1 0.008 1 0.008 1 0.070      
B3LYP     1 0.182 1 0.252 1 0.131 1 0.131 1 0.142 1 0.023 1 0.023 1 0.084 1 0.213    
B3PW91 1 0.147 1 0.236 1 0.176 1 0.245 1 0.122 1 0.122 1 0.130 1 0.010 1 0.010 1 0.074      
mPW1PW91 1 0.142 1 0.230 1 0.171 1 0.240 1 0.118 1 0.118 1 0.126 1 0.009 1 0.009 1 0.070      
M06-2X     1 0.102   1 0.114                
PBEPBE 1 0.156 1 0.247 1 0.182 1 0.255 1 0.129 1 0.129 1 0.139 1 0.002 1 0.002 1 0.077      
PBE1PBE         1 0.117                
HSEh1PBE   1 0.230     1 0.118   1 0.126           1 0.011
TPSSh         1 0.117   1 0.126     1 0.057     1 0.013
wB97X-D     1 0.186   1 0.116   1 0.129   1 0.009   1 0.215 1 0.129 1 0.009
B97D3   1 0.282     1 0.160       1 0.003        
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ
Moller Plesset perturbation MP2 1 0.150 1 0.263 1 0.195 1 0.275 3 0.125 1 0.129 1 0.135 2 0.035 1 0.043 1 0.086 1 0.214   1 0.050
MP2=FULL 1 0.151 1 0.263 1 0.193 1 0.275 2 0.126 1 0.129 1 0.135 1 0.041 1 0.041 1 0.084     1 0.011
ROMP2 1 0.149 1 0.264 1 0.195 1 0.276 1 0.129 1 0.129 1 0.135 1 0.043 1 0.043 1 0.086      
MP3             1 0.122            
MP3=FULL         1 0.122   1 0.129            
MP4 1 0.154 1 0.267     1 0.131       1 0.046 1 0.089      
B2PLYP         1 0.127               1 0.010
Configuration interaction CID   1 0.262     1 0.131       1 0.053 1 0.090      
CISD   1 0.264     1 0.132       1 0.053 1 0.090      
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ
Quadratic configuration interaction QCISD 1 0.157 1 0.266   1 0.279 1 0.132 1 0.132 1 0.137 1 0.050 1 0.050 1 0.090      
QCISD(T)   1 0.267 1 0.199 1 0.280 1 0.132   1 0.138 1 0.048 1 0.048 1 0.090      
Coupled Cluster CCD 1 0.154 1 0.264   1 0.276 2 0.127 1 0.131 1 0.135 1 0.050 1 0.050 1 0.090      
CCSD(T)   1 0.267 1 0.199 1 0.279 1 0.132   1 0.132 1 0.048 1 0.048 1 0.090      
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ

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 0.202   1 0.207   1 0.221 1 0.121
density functional B3LYP 1 0.209   1 0.209   1 0.223 1 0.054
Moller Plesset perturbation MP2 1 0.219   1 0.225   1 0.234 1 0.116
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.