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Comparison of experiment and theory for rNAs

Species with coordinate rNAs
Species Name
AsN Arsenic mononitride
NaS Sodium sulfide
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 2 0.205
PM6 2 0.606
composite G2 2 0.067
G3 2 0.068
G3B3 2 0.020
G4 1 0.017
CBS-Q 2 0.066

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 aug-cc-pV(T+d)Z
hartree fock HF 2 0.197 2 0.051 2 0.023 2 0.055 2 0.039 2 0.039 2 0.046 2 0.044 2 0.044 2 0.037 2 0.045 2 0.040 2 0.041 2 0.042 2 0.043 2 0.042 2 0.042 1 0.036
ROHF   1 0.069 1 0.026 1 0.074 1 0.032 1 0.032 1 0.040 1 0.038 1 0.038   1 0.044 1 0.034 1 0.032 1 0.032 1 0.044 1 0.035 1 0.032 1 0.035
density functional LSDA 2 0.203 2 0.033 2 0.033 2 0.023 2 0.017 2 0.017 2 0.012 2 0.015 2 0.015 2 0.033 2 0.011 2 0.016 2 0.018   2 0.017 2 0.020   1 0.027
SVWN   2 0.023     2 0.017 2 0.017 2 0.012 2 0.015 2 0.015 2 0.033   2 0.016 2 0.018   2 0.017 2 0.020   1 0.027
BLYP 2 0.176 2 0.053 2 0.039 2 0.059 3 0.027 2 0.026 2 0.032 2 0.032 2 0.032 2 0.015 2 0.034 2 0.027 2 0.026     1 0.033    
B1B95 2 0.190 2 0.012 2 0.012 2 0.033 2 0.010 2 0.010 2 0.019 2 0.016 2 0.016 2 0.012 2 0.018 2 0.011 2 0.014   1 0.010 1 0.018   1 0.045
B3LYP 2 0.186 2 0.036 2 0.021 2 0.040 2 0.009 2 0.009 2 0.018 2 0.016 2 0.016 2 0.005 2 0.019 2 0.009 2 0.011 2 0.010 2 0.013 2 0.012 2 0.011 1 0.015
B3LYPultrafine   1 0.038     2 0.008 1 0.011 1 0.023 1 0.021     1 0.025 2 0.008 2 0.011   2 0.013 2 0.011   1 0.014
B3PW91 2 0.187 2 0.045 2 0.020 2 0.042 2 0.012 2 0.012 2 0.020 2 0.017 2 0.017 2 0.007 2 0.022 2 0.014 2 0.015         1 0.017
mPW1PW91 2 0.190 2 0.039 2 0.015 2 0.038 2 0.010 2 0.010 2 0.019 2 0.016 2 0.016 2 0.010 2 0.019 2 0.012 2 0.014   2 0.014 2 0.014   1 0.011
M06-2X 2 0.198 2 0.024 3 0.018 2 0.023 2 0.011 2 0.011 2 0.016 2 0.013 2 0.013 2 0.018 2 0.012 2 0.010 2 0.013   2 0.009 2 0.012   1 0.003
PBEPBE 2 0.181 2 0.051 2 0.035 2 0.053 2 0.018 2 0.018 2 0.023 2 0.021 2 0.021 2 0.007 2 0.025 2 0.021 2 0.016   2 0.022 2 0.017   1 0.021
PBEPBEultrafine   1 0.052     2 0.018 1 0.020 1 0.031 1 0.028     1 0.033 2 0.020 2 0.016   2 0.022 2 0.016   1 0.021
PBE1PBE 2 0.191 2 0.015 2 0.015 2 0.035 2 0.008 2 0.008 2 0.017 2 0.014 2 0.014 2 0.011 2 0.016 2 0.009 2 0.012   2 0.011 2 0.012   1 0.008
HSEh1PBE 2 0.191 2 0.036 2 0.016 2 0.037 2 0.008 2 0.008 2 0.017 2 0.015 2 0.015 2 0.010 2 0.017 2 0.010 2 0.012   2 0.012 2 0.012   1 0.009
TPSSh   1 0.057 1 0.013 1 0.058 2 0.014 1 0.020 2 0.022 1 0.025   1 0.006 1 0.032 1 0.024 2 0.016   1 0.027 1 0.021   1 0.021
wB97X-D     2 0.019   2 0.019   2 0.028   2 0.026   2 0.026 2 0.028 2 0.024     2 0.024    
B97D3   2 0.054     2 0.021       2 0.023             2 0.021    
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 aug-cc-pV(T+d)Z
Moller Plesset perturbation MP2 2 0.197 2 0.119 2 0.091 2 0.126 3 0.056 2 0.051 2 0.045 2 0.057 2 0.044 2 0.040 2 0.049 2 0.058 2 0.042 2 0.037 2 0.067 2 0.047 2 0.039 1 0.048
MP2=FULL 2 0.198 2 0.119 2 0.091 2 0.125 2 0.046 2 0.046 2 0.040 2 0.036 2 0.036 2 0.028 2 0.047 2 0.057 2 0.034 2 0.020 2 0.060 2 0.027 2 0.047 1 0.014
ROMP2 1 0.262 1 0.022 1 0.022 1 0.091 1 0.023 1 0.023 1 0.033 1 0.019 1 0.019 1 0.025 1 0.044 1 0.042 1 0.039   1 0.063     1 0.048
MP3         2 0.018   2 0.026       1 0.044 1 0.042 1 0.038         1 0.046
MP3=FULL         2 0.023   2 0.033       1 0.040 1 0.041 1 0.027         1 0.012
MP4   2 0.137     2 0.063       2 0.060   2 0.069 2 0.072 2 0.057   2 0.083 2 0.060   1 0.049
MP4=FULL   2 0.136     2 0.059       2 0.055     2 0.070 2 0.048   2 0.075 2 0.041    
B2PLYP 1 0.259 1 0.050 1 0.001 1 0.058 1 0.012 1 0.012 1 0.023 1 0.017 1 0.017 1 0.003 1 0.028 1 0.018 1 0.018   1 0.030 1 0.022   1 0.022
B2PLYP=FULL 1 0.260 1 0.050 1 0.002 1 0.058 1 0.011 1 0.011 1 0.021 1 0.014 1 0.014 1 0.003 1 0.026 1 0.018 1 0.015   1 0.024 1 0.012   1 0.011
Configuration interaction CID   2 0.068 2 0.023 2 0.071 2 0.017     2 0.017                    
CISD   2 0.071 2 0.026 2 0.074 2 0.017     2 0.017                   1 0.042
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 aug-cc-pV(T+d)Z
Quadratic configuration interaction QCISD   2 0.080 2 0.041 2 0.083 2 0.021 2 0.021 2 0.026 2 0.015 2 0.015 2 0.017 2 0.034 2 0.033 2 0.027   2 0.047 2 0.032   1 0.045
QCISD(T)         2 0.029           2 0.038 2 0.039 2 0.030   2 0.054 2 0.036   1 0.049
QCISD(T)=FULL         1 0.025   1 0.034         1 0.046 1 0.029 1 0.010 1 0.054 1 0.015 1 0.074 1 0.013
QCISD(TQ)         1 0.027   1 0.038         1 0.047 1 0.040 1 0.039 1 0.069 1 0.049 1 0.042 1 0.049
QCISD(TQ)=FULL         1 0.025   1 0.034         1 0.046 1 0.029 1 0.010 1 0.054 1 0.015   1 0.014
Coupled Cluster CCD   2 0.075 2 0.035 2 0.077 2 0.017 2 0.017 2 0.023 2 0.012 2 0.012 2 0.016 2 0.032 2 0.030 2 0.027   2 0.045 2 0.032   1 0.044
CCSD         2 0.020         1 0.024 2 0.034 2 0.032 2 0.027 2 0.027 2 0.047 2 0.031 2 0.029 1 0.045
CCSD=FULL         2 0.017         1 0.006 2 0.031 2 0.032 2 0.020 2 0.015 2 0.036 2 0.012 1 0.075 1 0.011
CCSD(T)         2 0.028           2 0.038 2 0.039 2 0.030 2 0.027 2 0.053 2 0.036 2 0.030 1 0.049
CCSD(T)=FULL         2 0.024           2 0.036 2 0.038 2 0.021 2 0.007 2 0.043 2 0.011 2 0.053  
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 aug-cc-pV(T+d)Z

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 2 0.100 1 0.083 2 0.060 1 0.038 2 0.076 2 0.046
density functional B3LYP 2 0.098 1 0.083 2 0.065 1 0.044 2 0.083 2 0.035
Moller Plesset perturbation MP2 2 0.163 1 0.078 2 0.142 1 0.027 2 0.154 2 0.129
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.