return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules

Comparison of experiment and theory for rLiO

Species with coordinate rLiO
Species Name
LiOH lithium hydroxide
Li2O dilithium oxide
LiO lithium oxide
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 0.082
PM3 5 0.184
PM6 4 0.072
composite G2 3 0.068
G3 3 0.068
G3B3 3 0.011
G3MP2 1 0.013
G4 2 0.014
CBS-Q 3 0.063

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-pCVTZ
hartree fock HF 4 0.104 5 0.090 5 0.090 5 0.048 8 0.042 5 0.053 5 0.048 5 0.066 5 0.008 5 0.054 5 0.063 4 0.012 5 0.016 3 0.009 5 0.012 3 0.008 5 0.008 3 0.010 1 0.013
ROHF   2 0.020 2 0.020 1 0.028 2 0.008 2 0.008 2 0.006 2 0.010 1 0.010     1 0.019 1 0.017 1 0.011 1 0.015 1 0.008 1 0.010 1 0.014 1 0.014
density functional LSDA 5 0.167 5 0.027 5 0.027 5 0.018 5 0.009 5 0.009 5 0.009 5 0.013 5 0.013 5 0.006   1 0.023 5 0.014 5 0.012   5 0.006 1 0.010   1 0.018
SVWN   5 0.027     4 0.010 1 0.001 4 0.010 1 0.013 1 0.013 1 0.002   4 0.012 1 0.010 1 0.013   1 0.005 1 0.010   1 0.018
BLYP 4 0.065 5 0.018 5 0.018 5 0.034 7 0.024 5 0.027 5 0.044 5 0.058 5 0.016 5 0.022   1 0.046 3 0.038 3 0.019   3 0.032 1 0.018   1 0.008
B1B95 5 0.077 5 0.024 5 0.024 5 0.024 2 0.013 4 0.017 1 0.020 5 0.015 5 0.015 5 0.013   1 0.032 5 0.021 2 0.003   1 0.015 2 0.021   1 0.004
B3LYP 5 0.076 5 0.085 5 0.085 5 0.052 5 0.057 5 0.057 5 0.046 5 0.065 3 0.006 5 0.055 3 0.002 4 0.018 5 0.020 3 0.005 3 0.006 3 0.018 5 0.003 3 0.004 1 0.006
B3LYPultrafine   1 0.013     3 0.008 1 0.010 1 0.020 1 0.004       1 0.030 1 0.016 1 0.003   1 0.019 4 0.016   1 0.006
B3PW91 3 0.052 5 0.082 5 0.082 5 0.048 5 0.053 5 0.053 5 0.045 5 0.061 3 0.007 5 0.052   1 0.035 3 0.028 3 0.006   3 0.021     1 0.003
mPW1PW91 4 0.056 5 0.084 3 0.009 5 0.023 5 0.054 5 0.054 5 0.046 5 0.064 5 0.006 5 0.009   1 0.030 3 0.024 3 0.003   3 0.017 1 0.001   1 0.007
M06-2X 1 0.079 1 0.016 2 0.011 1 0.022 5 0.008 1 0.004 1 0.009 1 0.010 1 0.010 1 0.001   1 0.025 1 0.013 1 0.008   1 0.010 1 0.005   1 0.010
PBEPBE 3 0.034 5 0.017 3 0.010 3 0.038 5 0.028 5 0.027 5 0.034 5 0.015 5 0.016 5 0.021 3 0.014 1 0.044 5 0.033 5 0.014   1 0.034 3 0.018   1 0.007
PBEPBEultrafine   1 0.004     3 0.021 1 0.024 1 0.035 1 0.012       1 0.044 1 0.031 1 0.010   1 0.034 1 0.016   1 0.007
PBE1PBE 1 0.056 1 0.012 1 0.012 1 0.030 4 0.015 1 0.011 1 0.017 1 0.003 1 0.003 1 0.007   1 0.029 1 0.019 1 0.004   1 0.018 1 0.000   1 0.008
HSEh1PBE 1 0.056 4 0.024 1 0.012 1 0.030 5 0.014 1 0.011 4 0.019 1 0.003 1 0.003 1 0.007   1 0.030 1 0.019 4 0.004   1 0.018 1 0.001   1 0.007
TPSSh   1 0.004 1 0.004 1 0.035 4 0.019 1 0.017 4 0.020 1 0.004   4 0.014   1 0.035 1 0.025 4 0.016   1 0.024 1 0.007   1 0.001
wB97X-D     4 0.020   4 0.019   4 0.025   4 0.016     4 0.016 4 0.025 4 0.017     4 0.016    
B97D3   4 0.019     4 0.034       4 0.025               4 0.024    
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-pCVTZ
Moller Plesset perturbation MP2 3 0.073 5 0.085 5 0.085 5 0.055 11 0.044 5 0.055 5 0.050 9 0.051 5 0.022 5 0.053 2 0.075 4 0.034 5 0.044 3 0.034 2 0.014 5 0.050 5 0.021 2 0.019 1 0.012
MP2=FULL 3 0.070 5 0.085 3 0.025 3 0.055 7 0.048 5 0.056 5 0.053 5 0.066 3 0.024 3 0.032   1 0.042 3 0.049 4 0.024 2 0.002 5 0.025 1 0.005 1 0.003 1 0.003
ROMP2 1 0.066 1 0.002 1 0.002 1 0.050 1 0.028 1 0.028 1 0.040 1 0.006 1 0.006 1 0.026   1 0.043 1 0.035 1 0.015   1 0.045     1 0.012
MP3         3 0.022   4 0.017         1 0.036 1 0.031 1 0.007         1 0.004
MP3=FULL         4 0.014   4 0.013         1 0.035 1 0.030 1 0.003         1 0.006
MP4 2 0.020 3 0.075     5 0.064     3 0.077 1 0.009     1 0.045 1 0.039 5 0.032   1 0.050 1 0.026   1 0.013
MP4=FULL   1 0.005     1 0.028       1 0.004       1 0.038 1 0.006   1 0.004 1 0.005   1 0.003
B2PLYP 1 0.061 1 0.010 1 0.010 1 0.034 4 0.024 1 0.014 1 0.024 1 0.002 1 0.002 1 0.010   1 0.032 1 0.021 4 0.019   1 0.025 1 0.008   1 0.002
B2PLYP=FULL 1 0.061 1 0.003 1 0.010 1 0.033 1 0.014 1 0.013 1 0.018 1 0.003 1 0.003 1 0.009   1 0.032 1 0.020 1 0.002   1 0.014 1 0.002   1 0.005
Configuration interaction CID 2 0.067 3 0.004 3 0.004 3 0.038 5 0.038     5 0.047                     1 0.002
CISD 2 0.061 3 0.006 3 0.006 3 0.043 5 0.038     3 0.009                     1 0.004
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-pCVTZ
Quadratic configuration interaction QCISD 2 0.050 5 0.082 3 0.021 3 0.057 5 0.052 3 0.040 5 0.045 5 0.063 5 0.016 3 0.032   1 0.043 5 0.042 5 0.017   1 0.044 1 0.020   1 0.009
QCISD(T)         5 0.053     5 0.062       1 0.046 3 0.049 3 0.025   1 0.049 1 0.024   1 0.012
QCISD(T)=FULL         1 0.028   1 0.014           1 0.039 1 0.005 1 0.003 1 0.003 1 0.004 1 0.006 1 0.002
QCISD(TQ)         1 0.031   1 0.041           1 0.038 1 0.014 1 0.012 1 0.046 1 0.023 1 0.017  
QCISD(TQ)=FULL         1 0.026   1 0.012           1 0.037 1 0.004 1 0.005 1 0.001 1 0.002 1 0.008  
Coupled Cluster CCD 2 0.064 3 0.005 3 0.005 3 0.041 7 0.043 3 0.030 3 0.035 5 0.064 3 0.011 3 0.026   1 0.038 5 0.033 3 0.015   1 0.039 1 0.016   1 0.005
CCSD         5 0.051     3 0.080   1 0.023   1 0.041 1 0.036 1 0.011 1 0.008 1 0.042 1 0.018 1 0.012 1 0.007
CCSD=FULL         1 0.025         1 0.019   1 0.039 1 0.034 1 0.001 1 0.009 1 0.002 1 0.002 1 0.012 1 0.002
CCSD(T)         5 0.052 3 0.057   5 0.063     2 0.022 1 0.045 5 0.042 5 0.020 1 0.013 3 0.044 5 0.025 1 0.018 1 0.011
CCSD(T)=FULL         1 0.027             1 0.044 1 0.038 1 0.004 1 0.004 1 0.002 1 0.003 1 0.007 1 0.002
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-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 5 0.101 5 0.072 5 0.035 5 0.037 5 0.040 5 0.042
density functional B1B95 3 0.088 2 0.084        
B3LYP 5 0.100 5 0.078 5 0.016 5 0.015 5 0.036 5 0.037
Moller Plesset perturbation MP2 5 0.123 5 0.094 5 0.016 5 0.016 5 0.053 5 0.051
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.