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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) 6-311+G(3df,2p) TZVP Def2TZVPP 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 1 0.049    
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          
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 0.176 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 1 0.004    
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 0.160   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     1 0.013    
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 0.168   1 0.003   1 0.010       1 0.013
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP 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   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 0.195 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) 6-311+G(3df,2p) TZVP Def2TZVPP 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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ

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 0.202   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.