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Comparison of experiment and theory for rFCa

Species with coordinate rFCa
Species Name
CaF Calcium monofluoride
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 0.002
composite G2 1 0.065
G3B3 1 0.057
G4 1 0.044

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 2.019 1 0.085 1 0.052 1 0.123 1 0.065 1 0.065 1 0.105 1 0.025 1 0.025 1 0.036 1 0.152    
density functional LSDA 1 0.206 1 0.112 1 0.047 1 0.133 1 0.042 1 0.042 1 0.090 1 0.055 1 0.055 1 0.005      
SVWN   1 0.112     1 0.042   1 0.090       1 0.153    
BLYP 1 0.239 1 0.172 1 0.089 1 0.180 2 0.230 1 0.085 1 0.139 1 0.011 1 0.011 1 0.040      
B1B95 1 0.223 1 0.120 1 0.062 1 0.143 1 0.063 1 0.063   1 0.019 1 0.019 1 0.022      
B3LYP     1 0.068 1 0.151 1 0.068 1 0.068 1 0.120 1 0.013 1 0.013 1 0.028 1 0.175    
B3PW91 1 0.230 1 0.123 1 0.065 1 0.145 1 0.065 1 0.065 1 0.113 1 0.018 1 0.018 1 0.023      
mPW1PW91 1 0.229 1 0.114 1 0.059 1 0.138 1 0.062 1 0.062 1 0.109 1 0.018 1 0.018 1 0.020      
M06-2X     1 0.313   1 0.064                
PBEPBE 1 0.233 1 0.157 1 0.080 1 0.170 1 0.077 1 0.077 1 0.128 1 0.022 1 0.022 1 0.030      
PBE1PBE         1 0.061                
HSEh1PBE   1 0.116     1 0.062   1 0.109           1 0.024
TPSSh         1 0.313   1 0.313     1 0.313     1 0.313
wB97X-D     1 0.313   1 0.313   1 0.313   1 0.313   1 0.313 1 0.313 1 0.313
B97D3   1 0.313     1 0.313       1 0.313        
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 2.103 1 0.246   1 0.150 2 0.228 1 0.077 1 0.135 2 0.222 1 0.016 1 0.029 1 0.510    
MP2=FULL 1 2.099 1 0.116 1 0.071 1 0.150 1 0.077 1 0.077 1 0.134 1 0.015 1 0.015 1 0.028      
MP3             1 0.313            
MP3=FULL         1 0.313   1 0.313            
MP4 1 2.148 1 0.263     1 0.079       1 0.016 1 0.031      
B2PLYP         1 0.070               1 0.774
Configuration interaction CID   1 0.228     1 0.072       1 0.018 1 0.025      
CISD   1 0.235     1 0.073       1 0.018 1 0.026      
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 0.358 1 0.252   1 0.150 1 0.077 1 0.077 1 0.130 1 0.020 1 0.020 1 0.028      
QCISD(T)   1 0.255   1 0.150 1 0.077   1 0.131 1 0.018 1 0.018 1 0.028      
Coupled Cluster CCD 1 2.112 1 0.236   1 0.144 1 0.074 1 0.074 1 0.125 1 0.019 1 0.019 1 0.026      
CCSD(T)   1 0.252   1 0.149 1 0.076   1 0.076 1 0.018 1 0.018 1 0.028      
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 0.024   1 0.018   1 0.135 1 0.045
density functional B3LYP 1 0.025   1 0.014   1 0.147 1 0.006
Moller Plesset perturbation MP2 1 0.008   1 0.016   1 0.160 1 0.054
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.