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Comparison of experiment and theory for rHSc

Species with coordinate rHSc
Species Name
ScH Scandium 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 PM6 1 0.554
composite G2 1 0.002
CBS-Q 1 0.001

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
hartree fock HF 1 0.090 1 0.021 1 0.021 1 0.014 1 0.004 1 0.009 1 0.002 1 0.046 1 0.043 1 0.006 1 0.001 1 0.002 1 0.002 1 0.001 1 0.006 1 0.002 1 0.001
density functional LSDA 1 0.091 1 0.050 1 0.050 1 0.026 1 0.029 1 0.043 1 0.037 1 0.044 1 0.046 1 0.042 1 0.034 1 0.032 1 0.034   1 0.035 1 0.034  
SVWN   1 0.050     1 0.029 1 0.043 1 0.037 1 0.044 1 0.046 1 0.042   1 0.032 1 0.034   1 0.035 1 0.034  
BLYP 1 0.108 1 0.033 1 0.033 1 0.009 2 0.011 1 0.024 1 0.017 1 0.026 1 0.027 1 0.023 1 0.015 1 0.012 1 0.013        
B1B95 1 0.096 1 0.044 1 0.044 1 0.021 1 0.025 1 0.025 1 0.030 1 0.047 1 0.047 1 0.036 1 0.028 1 0.027 1 0.027   1 0.030 1 0.027  
B3LYP 1 0.099 1 0.044 1 0.044 1 0.018 1 0.022 1 0.035 1 0.028 1 0.041 1 0.042 1 0.034 1 0.026 1 0.024 1 0.024 1 0.024 1 0.026 1 0.025 1 0.024
B3LYPultrafine   1 0.044     1 0.022 1 0.036 1 0.028 1 0.041     1 0.027 1 0.024 1 0.025   1 0.026 1 0.025  
B3PW91 1 0.099 1 0.044 1 0.044 1 0.019 1 0.023 1 0.036 1 0.029 1 0.044 1 0.045 1 0.034 1 0.027 1 0.026 1 0.026        
mPW1PW91 1 0.097 1 0.047 1 0.047 1 0.021 1 0.025 1 0.039 1 0.031 1 0.048 1 0.049 1 0.037 1 0.030 1 0.028 1 0.028   1 0.032 1 0.028  
M06-2X 1 0.092 1 0.057 2 0.050 1 0.034 1 0.039 1 0.050 1 0.043 1 0.061 1 0.061 1 0.049 1 0.037 1 0.040 1 0.039   1 0.041 1 0.040  
PBEPBE 1 0.106 1 0.036 1 0.036 1 0.011 1 0.014 1 0.028 1 0.021 1 0.031 1 0.033 1 0.026 1 0.019 1 0.017 1 0.017   1 0.019 1 0.017  
PBEPBEultrafine   1 0.037     1 0.014 1 0.028 1 0.021 1 0.032     1 0.019 1 0.017 1 0.017   1 0.019 1 0.017  
PBE1PBE 1 0.097 1 0.046 1 0.046 1 0.020 1 0.024 1 0.024 1 0.030 1 0.048 1 0.048 1 0.036 1 0.030 1 0.028 1 0.027   1 0.031 1 0.027  
HSEh1PBE 1 0.097 1 0.045 1 0.045 1 0.019 1 0.023 1 0.037 1 0.029 1 0.046 1 0.046 1 0.034 1 0.028 1 0.026 1 0.026   1 0.029 1 0.026  
TPSSh   1 0.036 1 0.036 1 0.012 1 0.015 1 0.028 1 0.021 1 0.036   1 0.027 1 0.020 1 0.018 1 0.017   1 0.021 1 0.017  
wB97X-D     1 0.044   1 0.020   1 0.025   1 0.050   1 0.024 1 0.025 1 0.021     1 0.022  
B97D3   1 0.035     1 0.012       1 0.028             1 0.011  
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
Moller Plesset perturbation MP2 1 0.103 1 0.026 1 0.026 1 0.011 2 0.003 1 0.028 1 0.017 2 0.052 1 0.048 1 0.024 1 0.014 1 0.010 1 0.006 1 0.006 1 0.011 1 0.004 1 0.005
MP2=FULL 1 0.104 1 0.017 1 0.017 1 0.021 1 0.009 1 0.044 1 0.035 1 0.061 1 0.066 1 0.043 1 0.028 1 0.022 1 0.040 1 0.054 1 0.063 1 0.060 1 0.057
MP3         1 0.002   1 0.015       1 0.011 1 0.006 1 0.001        
MP3=FULL         1 0.001   1 0.030       1 0.021 1 0.016 1 0.029        
MP4   1 0.017     1 0.010       1 0.039   1 0.005 1 0.000 1 0.005   1 0.001 1 0.008  
MP4=FULL   1 0.006     1 0.007       1 0.054     1 0.011 1 0.023   1 0.052 1 0.043  
B2PLYP 1 0.098 1 0.038 1 0.038 1 0.009 1 0.016 1 0.033 1 0.026 1 0.044 1 0.044 1 0.031 1 0.023 1 0.020 1 0.019   1 0.022 1 0.019  
B2PLYP=FULL 1 0.099 1 0.036 1 0.036 1 0.007 1 0.018 1 0.038 1 0.031 1 0.048 1 0.050 1 0.036 1 0.029 1 0.025 1 0.028   1 0.040 1 0.034  
Configuration interaction CID   1 0.011 1 0.011 1 0.028 1 0.015     1 0.033                  
CISD   1 0.002 1 0.002 1 0.034 1 0.022     1 0.022                  
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
Quadratic configuration interaction QCISD   1 0.002 1 0.002 1 0.039 1 0.026 1 0.006 1 0.002 1 0.019 1 0.026 1 0.004 1 0.005 1 0.012 1 0.015   1 0.013 1 0.017  
QCISD(T)         1 0.028           1 0.006 1 0.014 1 0.017   1 0.015 1 0.020  
QCISD(T)=FULL         1 0.025   1 0.010         1 0.001 1 0.012 1 0.021 1 0.043 1 0.032 1 0.025
QCISD(TQ)         1 0.029   1 0.005         1 0.015 1 0.017 1 0.018 1 0.016 1 0.020 1 0.019
QCISD(TQ)=FULL         1 0.025   1 0.009         1 0.001 1 0.011 1 0.021 1 0.041 1 0.031  
Coupled Cluster CCD   1 0.009 1 0.009 1 0.030 1 0.017 1 0.013 1 0.003 1 0.031 1 0.035 1 0.011 1 0.001 1 0.006 1 0.012   1 0.008 1 0.014  
CCSD         1 0.026           1 0.005 1 0.011 1 0.015 1 0.015 1 0.013   1 0.016
CCSD=FULL         1 0.015           1 0.012 1 0.006 1 0.017 1 0.028 1 0.045 1 0.037 1 0.031
CCSD(T)         1 0.028           1 0.006 1 0.014 1 0.017 1 0.018 1 0.016 1 0.020 1 0.019
CCSD(T)=FULL         1 0.025           1 0.008 1 0.001 1 0.012 1 0.021 1 0.042 1 0.032 1 0.025
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

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 0.020   1 0.016   1 0.047 1 0.006
density functional B3LYP 1 0.015   1 0.017   1 0.055 1 0.030
Moller Plesset perturbation MP2 1 0.015   1 0.012   1 0.041 1 0.003
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.