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Comparison of experiment and theory for rBeH

Species with coordinate rBeH
Species Name
BeH2 beryllium dihydride
BeH beryllium monohydride
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 1 0.029
PM3 9 0.068
PM6 5 0.010
composite G2 4 0.006
G3 6 0.007
G3B3 6 0.005
G4 3 0.001
CBS-Q 6 0.009

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ
hartree fock HF 6 0.038 6 0.013 6 0.013 6 0.009 6 0.007 6 0.006 6 0.007 6 0.006 6 0.005 6 0.004 6 0.003 5 0.005 3 0.007 6 0.011 3 0.106 6 0.003 3 0.008 6 0.004 6 0.003 5 0.010 5 0.005
ROHF 2 0.042 2 0.012 2 0.012 2 0.009 2 0.003 2 0.002 2 0.002 2 0.002 2 0.001 2 0.001 2 0.003 1 0.001   2 0.008 2 0.001 1 0.002 2 0.003 2 0.003 1 0.002 1 0.008 1 0.000
density functional LSDA 6 0.014 6 0.030 6 0.030 6 0.025 6 0.020 6 0.019 6 0.020 6 0.016 6 0.015 6 0.015   3 0.018   6 0.027 6 0.014   6 0.023 3 0.013   1 0.028 1 0.014
BLYP 5 0.016 6 0.018 4 0.019 4 0.015 9 0.009 6 0.007 4 0.009 4 0.007 6 0.005 6 0.005   3 0.007   6 0.013 1 0.184   6 0.011     1 0.017 1 0.004
B1B95 6 0.021 6 0.016 6 0.016 6 0.012 6 0.008 6 0.007 6 0.008 6 0.005 6 0.004 6 0.004   3 0.005   6 0.013 6 0.003   6 0.008 3 0.002   1 0.013 1 0.002
B3LYP 6 0.023 6 0.013 6 0.013 4 0.010 6 0.005 6 0.003 6 0.004 4 0.002 3 0.001 6 0.001 6 0.001 5 0.003 3 0.004 4 0.010 3 0.000 6 0.002 3 0.006 6 0.001 6 0.002 5 0.007 5 0.001
B3LYPultrafine   1 0.017     6 0.005 1 0.005 1 0.005 1 0.004       1 0.003   3 0.009 3 0.000   3 0.006 3 0.001   1 0.011 1 0.001
B3PW91 3 0.020 6 0.019 4 0.020 4 0.016 6 0.011 6 0.009 4 0.010 4 0.009 3 0.007 6 0.007   3 0.009   1 0.184 1 0.184   6 0.012     1 0.016 1 0.005
mPW1PW91 4 0.022 6 0.018 3 0.018 6 0.014 6 0.010 6 0.009 6 0.009 6 0.008 6 0.006 6 0.006   3 0.008   3 0.015 3 0.006   6 0.011 3 0.005   1 0.016 1 0.005
M06-2X 3 0.025 3 0.012 6 0.012 3 0.012 6 0.008 3 0.006 3 0.006 3 0.004 3 0.002 3 0.003   3 0.003   3 0.009 3 0.002   3 0.005 3 0.002   1 0.012 1 0.000
PBEPBE 3 0.012 6 0.027 3 0.027 3 0.022 6 0.017 6 0.016 6 0.017 6 0.016 6 0.014 6 0.013 6 0.013 3 0.017 3 0.016 6 0.023 6 0.013   3 0.019 3 0.012   1 0.026 1 0.013
PBEPBEultrafine   1 0.032     6 0.017 1 0.020 1 0.020 1 0.019       1 0.018   3 0.023 3 0.013   3 0.019 3 0.012   1 0.026 1 0.013
PBE1PBE 3 0.021 3 0.020 3 0.020 3 0.016 5 0.011 3 0.012 3 0.012 3 0.010 3 0.008 3 0.008   3 0.010   3 0.017 3 0.008   3 0.013 3 0.007   1 0.018 1 0.007
HSEh1PBE 3 0.021 6 0.020 3 0.020 3 0.016 6 0.012 3 0.010 5 0.011 3 0.010 3 0.008 3 0.007   3 0.009   3 0.017 6 0.007   3 0.013 3 0.006   1 0.018 1 0.006
TPSSh   3 0.020 3 0.020 3 0.016 3 0.011 3 0.010 3 0.010 3 0.011   3 0.007   1 0.012   3 0.016 3 0.007   3 0.012 3 0.006   1 0.020 1 0.008
wB97X-D     3 0.021   3 0.014   3 0.013   3 0.009     3 0.010   3 0.013 3 0.009     3 0.008      
B97D3   3 0.031     3 0.022   3 0.022   3 0.018   3 0.016       3 0.017     3 0.018      
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ
Moller Plesset perturbation MP2 3 0.024 6 0.020 6 0.020 6 0.017 9 0.007 6 0.002 6 0.002 9 0.008 6 0.003 2 0.002   6 0.002 3 0.004 6 0.010 3 0.003 4 0.003 4 0.009 6 0.003 4 0.003 5 0.009 5 0.002
MP2=FULL 3 0.024 6 0.020 3 0.020 3 0.017 6 0.006 6 0.002 6 0.003 6 0.007 3 0.002 3 0.003   3 0.002   3 0.010 4 0.008 4 0.007 6 0.006 3 0.016 3 0.006 5 0.008 5 0.003
ROMP2 1 0.028 1 0.021 1 0.021 1 0.019 1 0.005 1 0.003 1 0.004 1 0.006 1 0.002 1 0.004   1 0.005   1 0.009 1 0.002   1 0.007     1 0.007 1 0.003
MP3         6 0.008   3 0.002         1 0.002   1 0.011 1 0.002         1 0.009 1 0.000
MP3=FULL         3 0.008   3 0.002         1 0.004   1 0.010 1 0.009         1 0.008 1 0.003
MP4   6 0.028     4 0.010     4 0.014 3 0.003     3 0.001   3 0.012 6 0.006   3 0.012 3 0.005   1 0.011 1 0.002
MP4=FULL   3 0.028     3 0.010       3 0.001         3 0.011 3 0.004   3 0.010 3 0.015   1 0.010 1 0.001
B2PLYP 1 0.027 1 0.017 1 0.017 1 0.014 3 0.004 1 0.002 1 0.002 1 0.004 1 0.002 1 0.001   1 0.000   1 0.009 1 0.001   1 0.006 1 0.003   1 0.008 1 0.003
B2PLYP=FULL 1 0.027 1 0.017 1 0.017 1 0.014 1 0.005 1 0.001 1 0.001 1 0.004 1 0.002 1 0.002   1 0.000   1 0.009 1 0.005   1 0.005 1 0.010   1 0.008 1 0.004
Configuration interaction CID   3 0.029 3 0.029 3 0.027 4 0.011     4 0.014                       1 0.011 1 0.003
CISD   6 0.031 3 0.031 3 0.029 4 0.012     3 0.016                       1 0.013 1 0.005
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ
Quadratic configuration interaction QCISD   6 0.031 3 0.029 4 0.031 6 0.012 6 0.001 4 0.001 4 0.016 6 0.004 3 0.002   3 0.002   6 0.013 6 0.007   3 0.014 3 0.006   1 0.013 1 0.005
QCISD(T)         6 0.013 6 0.001 6 0.002 6 0.017       3 0.002   3 0.014 3 0.007   3 0.014 3 0.007   1 0.014 1 0.005
QCISD(T)=FULL         1 0.015   1 0.001             1 0.015 1 0.004 1 0.002 1 0.014 1 0.022 1 0.003 1 0.013  
QCISD(TQ)=FULL         1 0.015   1 0.001             1 0.016   1 0.002 1 0.014 1 0.021 1 0.002    
Coupled Cluster CCD   6 0.030 3 0.030 3 0.028 4 0.011 6 0.000 4 0.001 4 0.015 3 0.003 3 0.001   3 0.001   6 0.012 3 0.006   3 0.013 3 0.005   5 0.010 5 0.005
CCSD         6 0.013 6 0.001 6 0.001 6 0.016       3 0.002   3 0.013 3 0.007 3 0.004 3 0.014 3 0.006 3 0.004 1 0.013 1 0.005
CCSD=FULL         3 0.012             3 0.001   3 0.013 3 0.003 3 0.002 3 0.011 3 0.014 3 0.002 1 0.012 1 0.002
CCSD(T)   1 0.038     6 0.013 6 0.001 6 0.002 6 0.017 1 0.004   2 0.007 3 0.002   6 0.014 6 0.008 3 0.004 6 0.014 6 0.007 3 0.004 5 0.011 5 0.006
CCSD(T)=FULL         3 0.012             3 0.001   3 0.013 3 0.003 3 0.001 3 0.012 3 0.014 3 0.002 5 0.010 5 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 Def2TZVPP 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)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         6 0.026 6 0.009 6 0.007 6 0.009 6 0.013 6 0.011
density functional B1B95         6 0.024 3 0.010        
B3LYP         4 0.025 4 0.010 4 0.012 4 0.011 4 0.013 4 0.012
Moller Plesset perturbation MP2         6 0.036 6 0.014 6 0.015 6 0.010 6 0.021 6 0.008
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.