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Comparison of experiment and theory for rOCa

Species with coordinate rOCa
Species Name
CaO Calcium monoxide
CaOH Calcium monohydroxide
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 2 0.076
composite G2 2 0.162
G3B3 2 0.049
G4 2 0.040

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 2 0.660 2 0.328 2 0.174 2 0.296 3 0.183 2 0.161 2 0.169 2 0.022 2 0.023 2 0.084 1 0.006 2 0.272 2 0.037    
density functional LSDA 1 0.288 1 0.264 1 0.205 1 0.284 1 0.184 1 0.184 1 0.202 1 0.028 1 0.028 1 0.110          
BLYP 2 0.241 2 0.238 2 0.182 2 0.254 4 0.185 2 0.181 2 0.205 2 0.018 2 0.018 2 0.120          
B1B95     1 0.218 1 0.303 1 0.195 1 0.197   1 0.009 1 0.009 1 0.126          
B3LYP 1 0.320   2 0.166 2 0.234 2 0.162 2 0.162 2 0.187 2 0.005 2 0.004 2 0.104   2 0.246 2 0.035    
B3PW91 2 0.233 2 0.205 2 0.161 2 0.227 2 0.154 2 0.154 2 0.177 2 0.012 2 0.011 2 0.093          
mPW1PW91 2 0.233 2 0.200 2 0.157 2 0.223 2 0.150 2 0.150 2 0.173 2 0.013 2 0.013 2 0.089          
M06-2X     2 0.162   2 0.156                    
PBEPBE 2 0.236 2 0.226 2 0.174 2 0.245 2 0.170 2 0.170 2 0.193 2 0.012 2 0.011 2 0.108     2 0.037    
PBEPBEultrafine         1 0.221                    
PBE1PBE         2 0.151                    
HSEh1PBE   2 0.202     2 0.152   2 0.175               2 0.021
TPSSh         2 0.156   2 0.186     2 0.078         2 0.041
wB97X-D     2 0.157   2 0.145   2 0.181   2 0.040     2 0.255   2 0.181 2 0.037
B97D3   2 0.284     2 0.178   2 0.204   2 0.039   2 0.037       2 0.039
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 2 0.341 2 0.149 2 0.158 2 0.180 4 0.179 2 0.170 2 0.237 4 0.091 2 0.062 2 0.207   2 0.234 2 0.139    
MP2=FULL 2 0.325 2 0.135 2 0.149 2 0.180 2 0.170 2 0.170 2 0.236 2 0.062 2 0.062 2 0.206          
MP3             2 0.267                
MP3=FULL         2 0.267   2 0.259                
MP4 2 0.251 2 0.165     2 0.120       2 0.210 2 0.183          
B2PLYP         2 0.173                   2 0.036
Configuration interaction CID   2 0.172     2 0.203       2 0.020 2 0.099          
CISD   1 0.106     2 0.197       2 0.023 2 0.105          
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 2 0.288 2 0.261   2 0.245 1 0.099 1 0.099 1 0.138 1 0.024 1 0.027 1 0.047          
QCISD(T)   2 0.403 1 0.105 2 0.124 1 0.100   1 0.140 1 0.022 1 0.025            
Coupled Cluster CCD 2 0.413 2 0.163   2 0.210 2 0.224 2 0.224 2 0.270 2 0.026 2 0.027 2 0.123          
CCSD   1 0.109 1 0.099 1 0.126 2 0.212   1 0.137 1 0.023 1 0.026 1 0.046          
CCSD(T)     2 0.153 2 0.288 2 0.132   2 0.131 2 0.139 2 0.139 2 0.116 1 0.037        
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         2 0.153   2 0.155   2 0.275 2 0.027
density functional B1B95         1 0.176          
B3LYP         2 0.131   2 0.136   2 0.225 2 0.013
Moller Plesset perturbation MP2         2 0.105   2 0.111   2 0.189 2 0.087
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.