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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) 6-311+G(3df,2p) TZVP Def2TZVPP 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 1 0.313    
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          
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 0.062 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 1 0.313    
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 0.062   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     1 0.313    
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   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) 6-311+G(3df,2p) TZVP Def2TZVPP 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) 6-311+G(3df,2p) TZVP Def2TZVPP 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) 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 0.024   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.