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Comparison of experiment and theory for rAlF

Species with coordinate rAlF
Species Name
AlF3 Aluminum trifluoride
AlF Aluminum monofluoride
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 3 0.050
PM3 7 0.038
PM6 4 0.013
composite G2 7 0.008
G3 7 0.008
G3B3 4 0.010
G4 4 0.001
CBS-Q 7 0.005

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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
hartree fock HF 7 0.032 7 0.003 7 0.014 7 0.037 11 0.009 7 0.009 7 0.005 7 0.004 7 0.005 7 0.015 7 0.014 3 0.015 4 0.007 7 0.028 7 0.010 4 0.016 7 0.007 7 0.012 4 0.016 3 0.001 7 0.019 4 0.027 4 0.016
density functional LSDA 4 0.007 4 0.019 4 0.007 4 0.055 4 0.004 4 0.004 4 0.020 4 0.017 4 0.017 4 0.007 3 0.001 3 0.001 3 0.011 4 0.040 4 0.011 3 0.002 4 0.028 3 0.004 3 0.003 3 0.008 3 0.006 3 0.035 3 0.002
SVWN 3 0.002 4 0.019 3 0.006 3 0.049 4 0.004 3 0.002 4 0.020 3 0.013 3 0.013 3 0.007 3 0.001 3 0.001 7 0.015 3 0.038 3 0.006 3 0.002 3 0.022 3 0.004 3 0.003 3 0.008 3 0.006 3 0.035 3 0.002
BLYP 7 0.013 7 0.037 7 0.013 7 0.074 11 0.023 7 0.025 7 0.042 7 0.039 7 0.040 7 0.014 3 0.026 3 0.026 3 0.037 7 0.059 7 0.034 3 0.024 7 0.050 3 0.030 3 0.024 3 0.031 3 0.020 3 0.056 3 0.023
B1B95 7 0.006 7 0.017 7 0.002 7 0.051 7 0.006 7 0.007 7 0.019 7 0.018 7 0.018 7 0.002 3 0.003 3 0.003 3 0.012 7 0.039 7 0.011 3 0.000 7 0.024 1 0.012 3 0.000 3 0.013 3 0.002 3 0.037 3 0.001
B3LYP 7 0.006 7 0.021 7 0.001 7 0.057 7 0.010 7 0.010 7 0.025 7 0.024 3 0.021 7 0.003 7 0.012 3 0.009 4 0.025 7 0.045 7 0.017 4 0.011 7 0.032 7 0.016 4 0.012 3 0.017 7 0.006 4 0.044 3 0.006
B3LYPultrafine 3 0.001 3 0.019 3 0.001 3 0.054 7 0.010 3 0.009 3 0.021 3 0.021 3 0.021 3 0.002 3 0.009 3 0.009 3 0.019 3 0.043 3 0.015 3 0.007 3 0.028 4 0.014 3 0.007 3 0.017 3 0.003 3 0.042 3 0.006
B3PW91 3 0.006 7 0.022 7 0.002 7 0.058 7 0.010 7 0.010 7 0.023 7 0.022 3 0.020 7 0.003 3 0.007 3 0.007 3 0.017 7 0.046 7 0.015 3 0.005 7 0.030 4 0.012 3 0.005 3 0.018 3 0.002 3 0.043 3 0.005
mPW1PW91 3 0.009 7 0.018 6 0.001 7 0.055 7 0.006 7 0.006 7 0.020 7 0.019 7 0.019 7 0.003 3 0.004 3 0.004 3 0.013 7 0.043 7 0.012 3 0.001 7 0.026 3 0.007 3 0.001 3 0.015 3 0.002 3 0.040 3 0.001
M06-2X 3 0.009 3 0.006 7 0.005 3 0.042 4 0.002 3 0.001 3 0.009 3 0.010 3 0.010 4 0.005 3 0.002 3 0.002 3 0.007 3 0.035 4 0.005 3 0.004 3 0.016 4 0.004 3 0.004 3 0.010 3 0.007 3 0.033 3 0.004
PBEPBE 3 0.004 7 0.035     7 0.020 7 0.020 7 0.034 7 0.032 7 0.036 7 0.015 7 0.024 3 0.022 3 0.033 7 0.058 7 0.027 3 0.020   4 0.031 3 0.020 3 0.031 4 0.019 3 0.055 3 0.019
PBEPBEultrafine 3 0.015 3 0.034 3 0.013 3 0.069 7 0.020 3 0.022 3 0.035 3 0.034 3 0.034 3 0.014 3 0.022 3 0.022 3 0.033 3 0.057 3 0.028 3 0.020 3 0.043 3 0.026 3 0.020 3 0.031 3 0.016 3 0.055 3 0.019
PBE1PBE 3 0.004 3 0.017 3 0.000 3 0.051 4 0.007 3 0.006 3 0.016 3 0.017 3 0.017 3 0.001 3 0.004 3 0.004 3 0.014 3 0.042 3 0.010 3 0.002 3 0.023 3 0.008 3 0.002 3 0.016 3 0.002 3 0.040 3 0.001
HSEh1PBE 3 0.004 7 0.019 3 0.000 3 0.051 4 0.007 3 0.006 7 0.020 3 0.017 3 0.017 3 0.001 3 0.004 3 0.004 3 0.014 3 0.041 7 0.013 3 0.002 3 0.023 3 0.008 3 0.002 3 0.015 3 0.001 3 0.040 3 0.002
TPSSh         4 0.012   4 0.022     4 0.006         4 0.016                
wB97X-D     4 0.003   4 0.007   4 0.017   4 0.017       4 0.014 4 0.017 4 0.011     4 0.010          
B97D3   4 0.031     4 0.019       4 0.028                 4 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) 6-311+G(3df,2p) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
Moller Plesset perturbation MP2 3 0.021 7 0.015 7 0.003 7 0.061 12 0.013 7 0.015 10 0.029 11 0.019 7 0.020 8 0.006 3 0.013 3 0.013 4 0.026 7 0.050 8 0.018 4 0.012 7 0.038 5 0.020 4 0.013 3 0.025 7 0.008 4 0.049 4 0.012
MP2=FULL 3 0.018 7 0.016 6 0.002 3 0.059 8 0.014 7 0.015 7 0.030 7 0.020 3 0.018 4 0.003 3 0.009 3 0.009 3 0.021 7 0.051 4 0.014 4 0.005 4 0.039 7 0.011 3 0.007 3 0.024 7 0.004 4 0.049 4 0.008
MP3 3 0.013 3 0.009 3 0.003 3 0.051 7 0.007 3 0.007 4 0.015 3 0.010 3 0.010 3 0.002 3 0.001 3 0.001 3 0.009 3 0.041 3 0.005 3 0.003 3 0.024 3 0.004 3 0.003 3 0.017 3 0.005 3 0.039 3 0.003
MP3=FULL         4 0.007   4 0.017                                
MP4 3 0.009 3 0.016 3 0.004 3 0.060 7 0.016 3 0.015 3 0.030 4 0.022 3 0.020 3 0.008 3 0.015 3 0.015 3 0.022 3 0.052 4 0.020 3 0.010 3 0.037 3 0.018 3 0.011 3 0.027 3 0.007 3 0.050 3 0.009
MP4=FULL 3 0.008 3 0.017 3 0.004 3 0.061 3 0.016 3 0.016 3 0.028 3 0.019 3 0.019 3 0.004 3 0.010 3 0.010 3 0.022 3 0.052 3 0.015 3 0.006 3 0.037 3 0.011 3 0.007 3 0.027 3 0.002 3 0.050 3 0.004
B2PLYP         4 0.008         1 0.002         1 0.015     1 0.015          
B2PLYP=FULLultrafine         3 0.009                                    
Configuration interaction CID 3 0.013 3 0.007 3 0.005 3 0.048 7 0.004 3 0.003 3 0.013 4 0.011 3 0.006 3 0.007 3 0.005 3 0.005 3 0.005 3 0.037 3 0.001 3 0.009 3 0.018 3 0.002 3 0.009 3 0.012 3 0.011 3 0.035 3 0.008
CISD 3 0.011 3 0.008 3 0.004 3 0.049 7 0.005 3 0.004 3 0.013 3 0.007 3 0.007 3 0.007 3 0.004 3 0.004 3 0.006 3 0.038 3 0.000 3 0.008 3 0.018 3 0.001 3 0.008 3 0.013 3 0.010 3 0.036 3 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) 6-311+G(3df,2p) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
Quadratic configuration interaction QCISD 3 0.008 7 0.016 3 0.001 3 0.057 8 0.012   1 0.042 7 0.017 4 0.018 4 0.003 3 0.007 3 0.007 3 0.016 4 0.049 5 0.013 3 0.002 3 0.030 4 0.011 3 0.002 3 0.022 4 0.004 3 0.045 3 0.002
QCISD(T) 3 0.007 3 0.015 3 0.002 3 0.058 4 0.014 3 0.013 3 0.025 4 0.020 3 0.017 3 0.005 3 0.010 3 0.010 3 0.019 3 0.049 3 0.013 3 0.006 3 0.033 3 0.014 3 0.006 3 0.024 3 0.003 3 0.047 3 0.005
QCISD(TQ) 3 0.008       3 0.012       3 0.016 3 0.003 3 0.008 3 0.008     3 0.011   3 0.031 3 0.012   3 0.023 3 0.001 3 0.046 3 0.004
Coupled Cluster CCD 3 0.012 3 0.010 3 0.002 3 0.053 8 0.009 3 0.009 3 0.020 4 0.015 3 0.012 3 0.000 3 0.004 3 0.004 3 0.013 4 0.046 3 0.007 3 0.000 3 0.026 3 0.007 3 0.000 3 0.019 3 0.003 4 0.044 4 0.004
CCSD 3 0.010 3 0.012 3 0.000 3 0.055 8 0.011 3 0.010 3 0.022 4 0.017 3 0.014 4 0.001 3 0.006 3 0.006 3 0.014 3 0.046 4 0.009 3 0.001 3 0.028 4 0.009 3 0.001 3 0.021 3 0.001 3 0.044 3 0.001
CCSD=FULL 3 0.009 3 0.013 3 0.000 3 0.056 4 0.010 3 0.011 3 0.021 3 0.013 3 0.013 4 0.002 3 0.002 3 0.002 3 0.014 3 0.046 4 0.008 3 0.013 3 0.028 4 0.004 3 0.015 3 0.020 3 0.005 3 0.043 3 0.003
CCSD(T) 3 0.008 4 0.018 3 0.002 3 0.057 7 0.013 4 0.013 4 0.030 4 0.019 4 0.019 3 0.004 4 0.014 3 0.010 3 0.018 3 0.048 4 0.015 3 0.005 3 0.032 3 0.013 3 0.006 3 0.024 4 0.006 4 0.049 4 0.008
CCSD(T)=FULL 3 0.007 3 0.015 3 0.002 3 0.058 4 0.014 3 0.013 3 0.023 3 0.016 3 0.016 3 0.000 3 0.006 3 0.006 3 0.017 4 0.051 4 0.014 3 0.010 3 0.031 3 0.006   3 0.023 3 0.002 4 0.048 4 0.005
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z cc-pCVDZ 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 7 0.057 7 0.007 7 0.049 7 0.006 7 0.045 7 0.042
density functional LSDA 3 0.079 3 0.033 3 0.078 3 0.033 3 0.064 3 0.049
SVWN 3 0.079 3 0.033 3 0.078 3 0.033 3 0.064 3 0.049
BLYP 3 0.080 3 0.034 3 0.080 3 0.034 3 0.071 3 0.073
B1B95 7 0.066 4 0.024 3 0.061 3 0.016 3 0.054 3 0.051
B3LYP 7 0.075 7 0.025 7 0.072 7 0.024 7 0.063 7 0.061
B3LYPultrafine 3 0.068 3 0.022 3 0.066 3 0.021 3 0.058 3 0.057
B3PW91 3 0.067 3 0.021 3 0.066 3 0.020 3 0.058 3 0.056
mPW1PW91 3 0.064 3 0.018 3 0.062 3 0.017 3 0.056 3 0.053
M06-2X 3 0.053 3 0.010 3 0.050 3 0.008 3 0.052 3 0.044
PBEPBE 3 0.080 3 0.033 3 0.079 3 0.032 3 0.072 3 0.071
PBEPBEultrafine 3 0.080 3 0.033 3 0.079 3 0.032 3 0.072 3 0.071
PBE1PBE 3 0.065 3 0.019 3 0.063 3 0.017 3 0.057 3 0.054
HSEh1PBE 3 0.065 3 0.020 3 0.063 3 0.018 3 0.057 3 0.054
Moller Plesset perturbation MP2 7 0.090 7 0.035 7 0.083 7 0.032 7 0.075 7 0.071
MP2=FULL 3 0.082 3 0.033 3 0.076 3 0.029 3 0.070 3 0.069
MP3 3 0.075 3 0.023 3 0.067 3 0.019 3 0.062 3 0.060
MP4 3 0.085 3 0.033 3 0.080 3 0.030 3 0.072 3 0.070
MP4=FULL 3 0.085 3 0.033 3 0.080 3 0.030 3 0.072 3 0.071
Configuration interaction CID 3 0.070 3 0.018 3 0.063 3 0.013 3 0.058 3 0.056
CISD 3 0.071 3 0.018 3 0.064 3 0.014 3 0.059 3 0.057
Quadratic configuration interaction QCISD 3 0.081 3 0.029 3 0.075 3 0.025 3 0.069 3 0.066
QCISD(T) 3 0.082 3 0.030 3 0.076 3 0.026 3 0.069 3 0.066
QCISD(TQ) 3 0.080 3 0.028 3 0.074 3 0.024 3 0.068 3 0.065
Coupled Cluster CCD 3 0.077 3 0.026 3 0.070 3 0.021 3 0.065 3 0.062
CCSD 3 0.079 3 0.027 3 0.072 3 0.023 3 0.067 3 0.064
CCSD=FULL 3 0.079 3 0.027 3 0.072 3 0.023 3 0.067 3 0.065
CCSD(T) 3 0.081 3 0.029 3 0.075 3 0.026 3 0.068 3 0.066
CCSD(T)=FULL 3 0.081 3 0.029 3 0.075 3 0.026 3 0.068 3 0.067
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.