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Comparison of experiment and theory for rCAl

Species with coordinate rCAl
Species Name
AlC Aluminum carbide
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 0.273
PM3 1 0.015
PM6 1 0.062
composite G2 1 0.019
G3 1 0.019
G3B3 1 0.025
G4 1 0.016
CBS-Q 1 0.018

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
hartree fock HF 1 0.040 1 0.071 1 0.022 1 0.072 1 0.015 1 0.015 1 0.025 1 0.016 1 0.016 1 0.006 1 0.028 1 0.041 1 0.021 1 0.015 1 0.046 1 0.021 1 0.015 1 0.015 1 0.016
ROHF   1 0.072 1 0.023 1 0.072 1 0.015 1 0.015 1 0.025 1 0.017 1 0.017   1 0.028 1 0.042 1 0.020 1 0.014 1 0.046 1 0.021 1 0.014 1 0.015 1 0.015
density functional LSDA 1 0.057 1 0.010 1 0.010 1 0.058 1 0.001 1 0.001 1 0.007 1 0.001 1 0.001 1 0.011 1 0.006 1 0.019 1 0.000   1 0.022 1 0.001   1 0.007 1 0.007
SVWN   1 0.061     1 0.001 1 0.001 1 0.007 1 0.001 1 0.001 1 0.011   1 0.019 1 0.000   1 0.022 1 0.001   1 0.007 1 0.007
BLYP 1 0.029 1 0.089 1 0.041 1 0.092 1 0.034 1 0.034 1 0.041 1 0.033 1 0.033 1 0.021 1 0.040 1 0.051 1 0.033   1 0.054 1 0.033   1 0.027 1 0.027
B1B95 1 0.048 1 0.023 1 0.023 1 0.072 1 0.013 1 0.013 1 0.020 1 0.013 1 0.013 1 0.004 1 0.022 1 0.034 1 0.017   1 0.038 1 0.017   1 0.012 1 0.011
B3LYP 1 0.039 1 0.078 1 0.028 1 0.079 1 0.020 1 0.020 1 0.027 1 0.020 1 0.020 1 0.008 1 0.028 1 0.039 1 0.021 1 0.015 1 0.043 1 0.021 1 0.015 1 0.015 1 0.015
B3LYPultrafine   1 0.078     1 0.020 1 0.020 1 0.027 1 0.020     1 0.028 1 0.038 1 0.021   1 0.043 1 0.021   1 0.015 1 0.015
B3PW91 1 0.042 1 0.077 1 0.027 1 0.076 1 0.017 1 0.017 1 0.024 1 0.017 1 0.017 1 0.007 1 0.025 1 0.037 1 0.019   1 0.041 1 0.019   1 0.013 1 0.013
mPW1PW91 1 0.045 1 0.075 1 0.024 1 0.073 1 0.014 1 0.014 1 0.021 1 0.014 1 0.014 1 0.005 1 0.023 1 0.034 1 0.017   1 0.039 1 0.016   1 0.011 1 0.011
M06-2X 1 0.049 1 0.066 1 0.014 1 0.069 1 0.009 1 0.009 1 0.016 1 0.011 1 0.011 1 0.002 1 0.019 1 0.030 1 0.016   1 0.035 1 0.015   1 0.010 1 0.010
PBEPBE 1 0.037 1 0.085 1 0.036 1 0.085 1 0.027 1 0.027 1 0.033 1 0.026 1 0.026 1 0.016 1 0.033 1 0.045 1 0.027   1 0.048 1 0.026   1 0.021 1 0.021
PBEPBEultrafine   1 0.085     1 0.027 1 0.027 1 0.033 1 0.025     1 0.033 1 0.045 1 0.027   1 0.048 1 0.026   1 0.021 1 0.021
PBE1PBE 1 0.046 1 0.024 1 0.024 1 0.074 1 0.014 1 0.014 1 0.021 1 0.014 1 0.014 1 0.005 1 0.023 1 0.035 1 0.017   1 0.039 1 0.017   1 0.011 1 0.011
HSEh1PBE 1 0.045 1 0.076 1 0.025 1 0.075 1 0.015 1 0.015 1 0.022 1 0.015 1 0.015 1 0.005 1 0.024 1 0.036 1 0.018   1 0.040 1 0.017   1 0.012 1 0.012
TPSSh   1 0.080 1 0.030 1 0.077 1 0.018 1 0.018 1 0.025 1 0.018     1 0.026 1 0.038 1 0.020   1 0.042 1 0.020   1 0.014 1 0.014
wB97X-D     1 0.028   1 0.020   1 0.027   1 0.020   1 0.028 1 0.027 1 0.023     1 0.023      
B97D3   1 0.085     1 0.034       1 0.033             1 0.033      
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
Moller Plesset perturbation MP2 1 0.040 1 0.081 1 0.018 1 0.084 1 0.014 1 0.014 1 0.025 1 0.019 1 0.019 1 0.011 1 0.029 1 0.050 1 0.027 1 0.020 1 0.063 1 0.030 1 0.021 1 0.022 1 0.025
MP2=FULL 1 0.040 1 0.081 1 0.017 1 0.084 1 0.012 1 0.012 1 0.022 1 0.017 1 0.017 1 0.003 1 0.029 1 0.047 1 0.019 1 0.020 1 0.058 1 0.015 1 0.031 1 0.013 1 0.009
ROMP2 1 0.040 1 0.019 1 0.019 1 0.086 1 0.016 1 0.016 1 0.027 1 0.020 1 0.020 1 0.012 1 0.030 1 0.051 1 0.029   1 0.065     1 0.024 1 0.026
MP3         1 0.014   1 0.024       1 0.029 1 0.052 1 0.029         1 0.023 1 0.027
MP3=FULL         1 0.012   1 0.022       1 0.029 1 0.050 1 0.021         1 0.015 1 0.011
MP4   1 0.089     1 0.016       1 0.021   1 0.031 1 0.054 1 0.031   1 0.072 1 0.034   1 0.025 1 0.029
MP4=FULL   1 0.089     1 0.013       1 0.020     1 0.052 1 0.023   1 0.066 1 0.019   1 0.017 1 0.013
B2PLYP 1 0.042 1 0.079 1 0.022 1 0.080 1 0.015 1 0.015 1 0.023 1 0.016 1 0.016 1 0.006 1 0.026 1 0.039 1 0.020   1 0.046 1 0.021   1 0.014 1 0.015
B2PLYP=FULL 1 0.042 1 0.079 1 0.022 1 0.080 1 0.014 1 0.014 1 0.022 1 0.016 1 0.016 1 0.003 1 0.025 1 0.038 1 0.018   1 0.045 1 0.017   1 0.011 1 0.010
Configuration interaction CID   1 0.082 1 0.016 1 0.087 1 0.013     1 0.018                   1 0.021 1 0.023
CISD   1 0.082 1 0.018 1 0.086 1 0.011     1 0.016                   1 0.018 1 0.020
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
Quadratic configuration interaction QCISD   1 0.085 1 0.020 1 0.089 1 0.011 1 0.011 1 0.020 1 0.015 1 0.015 1 0.007 1 0.024 1 0.047 1 0.022   1 0.061 1 0.024   1 0.016 1 0.019
QCISD(T)         1 0.013     1 0.015     1 0.026 1 0.049 1 0.023   1 0.063 1 0.026   1 0.018 1 0.021
QCISD(T)=FULL         1 0.010   1 0.018         1 0.047 1 0.015 1 0.026 1 0.058 1 0.011 1 0.036 1 0.008 1 0.004
QCISD(TQ)         1 0.012   1 0.021         1 0.049 1 0.023 1 0.014 1 0.062 1 0.025 1 0.015    
QCISD(TQ)=FULL         1 0.010   1 0.018         1 0.047 1 0.014 1 0.026 1 0.057 1 0.011 1 0.036    
Coupled Cluster CCD   1 0.084 1 0.016 1 0.089 1 0.013 1 0.013 1 0.024 1 0.019 1 0.019 1 0.012 1 0.028 1 0.052 1 0.028   1 0.068 1 0.031   1 0.023 1 0.026
CCSD         1 0.010         1 0.007 1 0.024 1 0.047 1 0.021 1 0.013 1 0.060 1 0.024 1 0.014 1 0.016 1 0.018
CCSD=FULL         1 0.008         1 0.001 1 0.024 1 0.045 1 0.014 1 0.027 1 0.055 1 0.009 1 0.037 1 0.007 1 0.002
CCSD(T)         1 0.012 1 0.012   1 0.015     1 0.025 1 0.048 1 0.023 1 0.014 1 0.062 1 0.025 1 0.015 1 0.017 1 0.020
CCSD(T)=FULL         1 0.010           1 0.025 1 0.046 1 0.014 1 0.026 1 0.057 1 0.011 1 0.036 1 0.008 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) 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

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 0.083 1 0.034 1 0.088 1 0.031 1 0.079 1 0.063
density functional B3LYP 1 0.093 1 0.040 1 0.094 1 0.038 1 0.084 1 0.069
Moller Plesset perturbation MP2 1 0.108 1 0.040 1 0.107 1 0.032 1 0.104 1 0.080
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.