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Comparison of experiment and theory for rBeF

Species with coordinate rBeF
Species Name
BeF2 Beryllium fluoride
BeF Beryllium 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 AM1 3 0.102
PM3 4 0.009
PM6 3 0.022
composite G2 4 0.020
G3 4 0.020
G3B3 3 0.017
G3MP2 1 0.003
G4 3 0.025
CBS-Q 4 0.020

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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 4 0.068 4 0.019 4 0.019 4 0.034 4 0.021 4 0.021 4 0.019 4 0.021 4 0.021 4 0.028 2 0.009 3 0.028 4 0.027 3 0.029 4 0.028 2 0.006 4 0.027 4 0.028
ROHF   2 0.015 2 0.015   2 0.003 2 0.003 2 0.012 2 0.003         1 0.038 1 0.005        
density functional LSDA 3 0.045 4 0.018 4 0.018 3 0.024 3 0.022 4 0.019 4 0.016 3 0.020 4 0.017 4 0.027   2 0.023 4 0.024 4 0.019   4 0.020 2 0.028  
SVWN   3 0.019     3 0.022 2 0.026 3 0.016 2 0.024 2 0.024 2 0.038   1 0.025 2 0.001 2 0.027   2 0.004 2 0.028  
BLYP 4 0.030 4 0.019 4 0.019 4 0.038 7 0.014 4 0.015 4 0.024 4 0.016 4 0.016 4 0.017   2 0.005 4 0.034 2 0.010   2 0.047    
B1B95 4 0.045 4 0.019 4 0.019 4 0.034 4 0.016 4 0.016 4 0.018 4 0.017 4 0.017 4 0.023   2 0.020 4 0.030 2 0.024   2 0.001 2 0.024  
B3LYP 4 0.044 4 0.018 4 0.018 4 0.033 4 0.015 4 0.015 4 0.018 4 0.015 3 0.016 4 0.022 2 0.003 3 0.023 4 0.028 3 0.017 3 0.020 2 0.002 4 0.016 4 0.017
B3LYPultrafine         4 0.015               2 0.005 2 0.021   2 0.002 3 0.018  
B3PW91 3 0.044 4 0.018 4 0.018 4 0.035 4 0.015 4 0.015 4 0.018 4 0.015 3 0.016 4 0.021   2 0.018 3 0.025 3 0.019   2 0.038    
mPW1PW91 3 0.047 4 0.018 3 0.018 4 0.034 4 0.016 4 0.016 4 0.017 4 0.016 4 0.016 4 0.022   2 0.020 2 0.006 2 0.023   4 0.026 2 0.024  
M06-2X 2 0.056 2 0.021 5 0.020 2 0.003 3 0.019 2 0.023 2 0.015 2 0.022 2 0.022 2 0.032   2 0.022 2 0.003 2 0.026   2 0.001 2 0.027  
PBEPBE 3 0.032 4 0.020 2 0.008 2 0.008 4 0.015 4 0.015 4 0.023 4 0.016 4 0.016 4 0.017 2 0.013 2 0.008 4 0.036 4 0.013   2 0.012 2 0.012  
PBEPBEultrafine         4 0.015               2 0.014 2 0.012   2 0.012 2 0.012  
PBE1PBE 2 0.050 2 0.017 2 0.017 2 0.000 3 0.017 2 0.020 2 0.012 2 0.020 2 0.020 2 0.031   2 0.020 2 0.006 2 0.024   2 0.002 2 0.024  
HSEh1PBE 2 0.050 3 0.018 2 0.017 2 0.000 3 0.017 2 0.020 3 0.015 2 0.019 2 0.019 2 0.031   2 0.020 2 0.006 3 0.019   2 0.002 2 0.024  
TPSSh         3 0.015   3 0.014     3 0.020       3 0.016        
wB97X-D     3 0.017   3 0.015   3 0.014   3 0.015     3 0.019 3 0.014 3 0.016     3 0.016  
B97D3   3 0.018     3 0.014       3 0.013               3 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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 3 0.058 4 0.018 4 0.018 4 0.045 7 0.015 4 0.016 4 0.026 7 0.015 4 0.015 4 0.016   3 0.023 4 0.039 3 0.014 3 0.016 3 0.035 4 0.015 3 0.015
MP2=FULL 3 0.056 4 0.018 2 0.013 2 0.014 4 0.015 4 0.015 4 0.023 4 0.015 3 0.015 2 0.031   2 0.012 2 0.017 2 0.018 3 0.019 3 0.031 2 0.022 2 0.024
MP3         4 0.015   3 0.015                      
MP3=FULL         3 0.017   3 0.015                      
MP4   2 0.010     4 0.016     2 0.019 2 0.012     2 0.010 2 0.019 3 0.014   2 0.022 2 0.012  
MP4=FULL   2 0.010     2 0.013       2 0.013       2 0.019 2 0.019   2 0.017 2 0.022  
B2PLYP         1 0.011   1 0.026   1 0.012         1 0.006        
B2PLYP=FULL   1 0.018     1 0.012   1 0.022                      
Configuration interaction CID   2 0.016 2 0.016 2 0.009 4 0.016     4 0.017                    
CISD   2 0.015 2 0.015 2 0.010 4 0.016     2 0.022                    
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   4 0.019 2 0.012 2 0.015 4 0.016 2 0.012 4 0.024 4 0.015 3 0.016 2 0.024   2 0.015 3 0.032 4 0.015   2 0.016 2 0.018  
QCISD(T)         4 0.016     2 0.017       2 0.013 2 0.017 2 0.017   2 0.018 2 0.016  
Coupled Cluster CCD   2 0.015 2 0.015 2 0.012 4 0.015 2 0.014 2 0.005 4 0.016 2 0.018 2 0.026   2 0.017 3 0.030 2 0.022   2 0.013 2 0.021  
CCSD         4 0.015     2 0.014       2 0.016 2 0.015 2 0.020   2 0.015 2 0.020  
CCSD=FULL         2 0.017             2 0.018 2 0.014 2 0.025   2 0.010 2 0.029  
CCSD(T)         4 0.016 2 0.019   2 0.016     2 0.008 2 0.013 4 0.038 4 0.015   4 0.039 4 0.015  
CCSD(T)=FULL         2 0.016             2 0.015 2 0.016 2 0.022   2 0.013 2 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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

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 4 0.052 4 0.017 4 0.021 4 0.026 4 0.054 4 0.025
density functional B1B95 2 0.074 1 0.023        
B3LYP 4 0.057 4 0.019 4 0.028 4 0.016 4 0.056 4 0.029
Moller Plesset perturbation MP2 4 0.076 4 0.027 4 0.041 4 0.015 4 0.074 4 0.048
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.