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Comparison of experiment and theory for rHBe

Species with coordinate rHBe
Species Name
BeH2 beryllium dihydride
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 PM3 4 0.031
PM6 4 0.005
composite G2 2 0.008
G3 4 0.008
G3B3 4 0.004
G4 2 0.000
CBS-Q 4 0.010

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 cc-pCVDZ cc-pCVTZ
hartree fock HF 4 0.036 4 0.012 4 0.012 4 0.008 4 0.008 4 0.007 4 0.008 4 0.007 4 0.006 4 0.005 4 0.004 4 0.005 4 0.012 2 0.006 4 0.004 2 0.009 4 0.005 4 0.004 4 0.011 4 0.005
density functional LSDA 4 0.013 4 0.027 4 0.027 4 0.021 4 0.018 4 0.017 4 0.019 4 0.015 4 0.015 4 0.014   2 0.018 4 0.025 4 0.013   4 0.021 2 0.013      
SVWN   4 0.027     4 0.018 2 0.017 4 0.019 2 0.015 2 0.015 2 0.014   2 0.018 2 0.025 2 0.013   2 0.021 2 0.013      
BLYP 4 0.016 4 0.016 2 0.016 2 0.009 6 0.007 4 0.006 2 0.008 2 0.005 4 0.005 4 0.004   2 0.007 4 0.011     4 0.008        
B1B95 4 0.020 4 0.014 4 0.014 4 0.009 4 0.007 4 0.006 4 0.008 4 0.004 4 0.004 4 0.004   2 0.006 4 0.011 4 0.003   4 0.007 2 0.002      
B3LYP 4 0.023 4 0.010 4 0.010 2 0.005 4 0.004 4 0.002 4 0.004 2 0.002 2 0.000 4 0.000 4 0.001 4 0.003 2 0.007 2 0.000 4 0.002 2 0.004 4 0.001 4 0.002 4 0.006 4 0.001
B3LYPultrafine         4 0.004               2 0.007 2 0.000   2 0.004 2 0.001      
B3PW91 2 0.019 4 0.018 2 0.018 2 0.012 4 0.010 4 0.009 2 0.011 2 0.008 2 0.008 4 0.007   2 0.009       4 0.011        
mPW1PW91 2 0.021 4 0.016 2 0.016 4 0.011 4 0.009 4 0.008 4 0.009 4 0.007 4 0.007 4 0.006   2 0.008 2 0.014 2 0.006   4 0.010 2 0.005      
M06-2X 2 0.025 2 0.008 4 0.007 2 0.004 4 0.005 2 0.002 2 0.004 2 0.002 2 0.000 2 0.000   2 0.001 2 0.005 2 0.002   2 0.003 2 0.002      
PBEPBE 2 0.012 4 0.024 2 0.024 2 0.018 4 0.015 4 0.014 4 0.016 4 0.014 4 0.013 4 0.012 4 0.012 2 0.016 4 0.021 4 0.012   2 0.017 2 0.011      
PBEPBEultrafine         4 0.015               2 0.021 2 0.012   2 0.017 2 0.011      
PBE1PBE 2 0.020 2 0.018 2 0.018 2 0.013 4 0.011 2 0.011 2 0.011 2 0.009 2 0.008 2 0.007   2 0.010 2 0.016 2 0.007   2 0.012 2 0.006      
HSEh1PBE 2 0.020 4 0.018 2 0.018 2 0.012 4 0.010 2 0.009 4 0.011 2 0.009 2 0.007 2 0.007   2 0.009 2 0.015 4 0.007   2 0.011 2 0.006      
TPSSh   2 0.016 2 0.016 2 0.010 2 0.008 2 0.007 2 0.008 2 0.008   2 0.005     2 0.013 2 0.006   2 0.009 2 0.005      
wB97X-D     2 0.020   2 0.013   2 0.013   2 0.009     2 0.010 2 0.013 2 0.009     2 0.008      
B97D3   2 0.023     2 0.016       2 0.014               2 0.012      
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 cc-pCVDZ cc-pCVTZ
Moller Plesset perturbation MP2 2 0.023 4 0.019 4 0.019 4 0.016 6 0.007 4 0.000 4 0.001 6 0.008 4 0.003     4 0.000 4 0.011 2 0.004 2 0.001 2 0.010 4 0.003 2 0.001 4 0.009 4 0.003
MP2=FULL 2 0.023 4 0.019 2 0.019 2 0.016 4 0.006 4 0.001 4 0.000 4 0.007 2 0.001 2 0.002   2 0.001 2 0.010 2 0.004 2 0.004 4 0.007 2 0.009 2 0.003 4 0.008 4 0.000
MP3         4 0.008   2 0.001                          
MP3=FULL         2 0.008   2 0.001                          
MP4   4 0.026     2 0.010     2 0.013 2 0.004     2 0.000 2 0.012 4 0.006   2 0.012 2 0.006      
MP4=FULL   2 0.026     2 0.010       2 0.001       2 0.011 2 0.002   2 0.010 2 0.008      
B2PLYP         2 0.003                              
Configuration interaction CID   2 0.027 2 0.027 2 0.024 2 0.010     2 0.013                        
CISD   4 0.027 2 0.027 2 0.024 2 0.011     2 0.014                        
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 cc-pCVDZ cc-pCVTZ
Quadratic configuration interaction QCISD   4 0.028 2 0.025 2 0.025 4 0.011 4 0.000 2 0.002 2 0.014 4 0.004 2 0.002   2 0.001 4 0.012 4 0.007   2 0.013 2 0.006      
QCISD(T)         4 0.012 4 0.000 4 0.002 4 0.015       2 0.002 2 0.013 2 0.007   2 0.013 2 0.007      
Coupled Cluster CCD   4 0.027 2 0.027 2 0.024 2 0.011 4 0.000 2 0.001 2 0.014 2 0.004 2 0.002   2 0.001 4 0.011 2 0.007   2 0.012 2 0.006   4 0.009 4 0.006
CCSD         4 0.012 4 0.000 4 0.001 4 0.014       2 0.002 2 0.012 2 0.007 2 0.004 2 0.013 2 0.006 2 0.004    
CCSD=FULL         2 0.011             2 0.001 2 0.012 2 0.001 2 0.000 2 0.011 2 0.007 2 0.000    
CCSD(T)         4 0.012 4 0.000 4 0.002 4 0.015       2 0.002 4 0.013 4 0.008 2 0.004 4 0.013 4 0.007 2 0.005 4 0.010 4 0.006
CCSD(T)=FULL         2 0.011             2 0.001 2 0.012 2 0.001 2 0.000 2 0.011 2 0.007 2 0.000 4 0.009 4 0.003
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 cc-pCVDZ cc-pCVTZ

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 0.026 4 0.010 4 0.006 4 0.009 4 0.009 4 0.007
density functional B1B95 4 0.024 2 0.012        
B3LYP 2 0.023 2 0.011 2 0.007 2 0.008 2 0.004 2 0.010
Moller Plesset perturbation MP2 4 0.035 4 0.015 4 0.013 4 0.009 4 0.016 4 0.002
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.