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 rLiS

Species with coordinate rLiS
Species Name
LiS Lithium monosulfide
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 0.189
PM3 1 0.054
PM6 1 0.063
composite G2 1 0.048
G3 1 0.048
G3B3 1 0.035
G4 1 0.021
CBS-Q 1 0.048

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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ
hartree fock HF 1 0.139 1 0.091 1 0.069 1 0.094 1 0.047 1 0.047 1 0.049 1 0.021 1 0.021 1 0.027 1 0.042 1 0.050 1 0.017 1 0.017 1 0.043 1 0.020 1 0.018 1 0.017 1 0.019 1 0.016
ROHF   1 0.090 1 0.068 1 0.092 1 0.045 1 0.045 1 0.047 1 0.020 1 0.020   1 0.041 1 0.048 1 0.016 1 0.016 1 0.042 1 0.018 1 0.016 1 0.016 1 0.018 1 0.015
density functional LSDA 1 0.135 1 0.038 1 0.038 1 0.053 1 0.014 1 0.014 1 0.017 1 0.011 1 0.011 1 0.010 1 0.011 1 0.017 1 0.018   1 0.005 1 0.017   1 0.018 1 0.018 1 0.019
SVWN   1 0.055     1 0.014 1 0.014 1 0.017 1 0.011 1 0.011 1 0.010   1 0.017 1 0.018   1 0.005 1 0.017   1 0.018 1 0.018 1 0.019
BLYP 1 0.115 1 0.074 1 0.057 1 0.077 1 0.039 1 0.039 1 0.046 1 0.020 1 0.020 1 0.020 1 0.039 1 0.040 1 0.013         1 0.012 1 0.014 1 0.012
B1B95 1 0.130 1 0.050 1 0.050 1 0.070 1 0.028 1 0.028 1 0.032 1 0.005 1 0.005 1 0.009 1 0.026 1 0.033 1 0.000         1 0.001   1 0.001
B3LYP 1 0.130 1 0.067 1 0.049 1 0.068 1 0.029 1 0.029 1 0.034 1 0.008 1 0.008 1 0.009 1 0.028 1 0.030 1 0.001 1 0.000 1 0.029 1 0.003 1 0.002 1 0.001 1 0.003 1 0.000
B3LYPultrafine   1 0.067     1 0.029 1 0.029 1 0.034 1 0.007     1 0.028 1 0.030 1 0.001   1 0.029 1 0.003   1 0.001 1 0.003 1 0.000
B3PW91 1 0.125 1 0.077 1 0.058 1 0.077 1 0.035 1 0.035 1 0.037 1 0.009 1 0.009 1 0.015 1 0.032 1 0.038 1 0.005         1 0.004 1 0.005 1 0.003
mPW1PW91 1 0.129 1 0.074 1 0.055 1 0.074 1 0.032 1 0.032 1 0.035 1 0.005 1 0.005 1 0.012 1 0.028 1 0.035 1 0.001   1 0.030 1 0.002   1 0.000 1 0.001 1 0.001
M06-2X 1 0.140 1 0.061 1 0.044 1 0.064 1 0.026 1 0.026 1 0.029 1 0.003 1 0.003 1 0.008 1 0.022 1 0.030 1 0.001   1 0.026 1 0.000   1 0.002 1 0.000 1 0.002
PBEPBE 1 0.116 1 0.077 1 0.060 1 0.078 1 0.038 1 0.038 1 0.042 1 0.015 1 0.015 1 0.017 1 0.035 1 0.040 1 0.008   1 0.037 1 0.009   1 0.007 1 0.008 1 0.006
PBEPBEultrafine   1 0.077     1 0.038 1 0.038 1 0.042 1 0.014     1 0.035 1 0.040 1 0.007   1 0.037 1 0.009   1 0.007 1 0.008 1 0.006
PBE1PBE 1 0.131 1 0.052 1 0.052 1 0.072 1 0.030 1 0.030 1 0.032 1 0.004 1 0.004 1 0.009 1 0.025 1 0.033 1 0.001   1 0.027 1 0.000   1 0.002 1 0.001 1 0.003
HSEh1PBE 1 0.130 1 0.072 1 0.053 1 0.073 1 0.031 1 0.031 1 0.033 1 0.005 1 0.005 1 0.010 1 0.027 1 0.034 1 0.000   1 0.028 1 0.001   1 0.001 1 0.001 1 0.001
TPSSh   1 0.079 1 0.060 1 0.078 1 0.036 1 0.036 1 0.038 1 0.010     1 0.033 1 0.040 1 0.006   1 0.035 1 0.007   1 0.005 1 0.007 1 0.005
wB97X-D     1 0.066   1 0.049   1 0.052   1 0.035   1 0.049 1 0.052 1 0.031     1 0.032        
B97D3   1 0.085     1 0.056       1 0.043             1 0.039        
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ
Moller Plesset perturbation MP2 1 0.132 1 0.099 1 0.066 1 0.109   1 0.040 1 0.043   1 0.008 1 0.029 1 0.038 1 0.056 1 0.022 1 0.021 1 0.062 1 0.029 1 0.024 1 0.022 1 0.028 1 0.020
MP2=FULL 1 0.132 1 0.099 1 0.065 1 0.109 1 0.036 1 0.036 1 0.037 1 0.002 1 0.002 1 0.004 1 0.036 1 0.053 1 0.006 1 0.004 1 0.026 1 0.003 1 0.004 1 0.004 1 0.001 1 0.008
ROMP2 1 0.133 1 0.065 1 0.065 1 0.109 1 0.039 1 0.039 1 0.042 1 0.007 1 0.007 1 0.029 1 0.037 1 0.056 1 0.022   1 0.061     1 0.021 1 0.028 1 0.020
MP3         1 0.038   1 0.040       1 0.036 1 0.055 1 0.019         1 0.019 1 0.025 1 0.018
MP3=FULL         1 0.033   1 0.034       1 0.035 1 0.052 1 0.003         1 0.001 1 0.002 1 0.006
MP4   1 0.103     1 0.041       1 0.007   1 0.039 1 0.058 1 0.021   1 0.065 1 0.028   1 0.021 1 0.028 1 0.020
MP4=FULL   1 0.103     1 0.036       1 0.001     1 0.055 1 0.005   1 0.025 1 0.002   1 0.003 1 0.000 1 0.008
B2PLYP 1 0.131 1 0.075 1 0.050 1 0.080 1 0.030 1 0.030 1 0.034 1 0.004 1 0.004 1 0.013 1 0.027 1 0.036 1 0.005   1 0.036 1 0.009   1 0.005 1 0.008 1 0.004
B2PLYP=FULL 1 0.131 1 0.075 1 0.050 1 0.079 1 0.029 1 0.029 1 0.032 1 0.002 1 0.002 1 0.005 1 0.027 1 0.035 1 0.000   1 0.026 1 0.001   1 0.001 1 0.000 1 0.000
Configuration interaction CID   1 0.101 1 0.065 1 0.113 1 0.038     1 0.004                   1 0.016 1 0.021 1 0.015
CISD   1 0.103 1 0.067 1 0.115 1 0.039     1 0.005                   1 0.016 1 0.022 1 0.015
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ
Quadratic configuration interaction QCISD   1 0.105 1 0.069 1 0.118 1 0.041 1 0.041 1 0.043 1 0.006 1 0.006 1 0.027 1 0.039 1 0.057 1 0.019   1 0.062 1 0.025   1 0.018 1 0.024 1 0.017
QCISD(T)         1 0.042           1 0.041 1 0.059 1 0.021   1 0.066 1 0.028   1 0.021 1 0.028 1 0.020
QCISD(T)=FULL         1 0.037   1 0.040         1 0.056 1 0.005 1 0.001 1 0.026 1 0.002 1 0.002      
QCISD(TQ)         1 0.042   1 0.045         1 0.059 1 0.021 1 0.019 1 0.066 1 0.028 1 0.022 1 0.020 1 0.028 1 0.019
QCISD(TQ)=FULL         1 0.037   1 0.039         1 0.056 1 0.004 1 0.001 1 0.026 1 0.001 1 0.001 1 0.002 1 0.000 1 0.008
Coupled Cluster CCD   1 0.102 1 0.066 1 0.114 1 0.038 1 0.038 1 0.040 1 0.004 1 0.004 1 0.026 1 0.037 1 0.055 1 0.018   1 0.061 1 0.024   1 0.017 1 0.023 1 0.016
CCSD         1 0.040           1 0.039 1 0.056 1 0.019 1 0.016 1 0.062 1 0.025 1 0.019 1 0.018 1 0.024 1 0.017
CCSD=FULL         1 0.035           1 0.038 1 0.054 1 0.002 1 0.001 1 0.022 1 0.001 1 0.002 1 0.001 1 0.003 1 0.006
CCSD(T)         1 0.042           1 0.041 1 0.059 1 0.021 1 0.019 1 0.066 1 0.028 1 0.022 1 0.020 1 0.028 1 0.019
CCSD(T)=FULL         1 0.037           1 0.040 1 0.056 1 0.004 1 0.001 1 0.026 1 0.001 1 0.001 1 0.002 1 0.000 1 0.008
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z aug-cc-pV(T+d)Z 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 1 0.111 1 0.064 1 0.060 1 0.023 1 0.108 1 0.095
density functional B3LYP 1 0.111 1 0.066 1 0.066 1 0.030 1 0.090 1 0.074
Moller Plesset perturbation MP2 1 0.131 1 0.067 1 0.077 1 0.016 1 0.112 1 0.104
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.