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Comparison of experiment and theory for rHCl

Species with coordinate rHCl
Species Name
HCl Hydrogen chloride
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 0.034
PM3 4 0.042
PM6 2 0.016
composite G2 4 0.016
G3 4 0.016
G3B3 3 0.012
G3MP2 2 0.016
G4 2 0.009
CBS-Q 4 0.016

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 Def2TZVPP 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 aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ Sadlej_pVTZ
hartree fock HF 4 0.065 4 0.018 4 0.015 4 0.019 4 0.016 4 0.014 4 0.012 4 0.009 4 0.008 4 0.012 3 0.012 1 0.010 2 0.004 2 0.012 4 0.002 4 0.009 4 0.011 4 0.002 4 0.009 3 0.010 2 0.002 5 0.120 1 0.010 2 0.002 2 0.011 1 0.003 1 0.007 1 0.007
ROHF   1 0.017 1 0.019 1 0.016 2 0.021 1 0.017 1 0.019 1 0.012 1 0.010   1 0.014   1 0.005 1 0.013 1 0.001 1 0.010 1 0.012 1 0.001 1 0.010 1 0.012   1 0.013   1 0.002 1 0.013      
density functional LSDA 3 0.107 4 0.041 4 0.023 3 0.060 3 0.023 4 0.022 4 0.023 3 0.027 4 0.023 4 0.021 2 0.018 1 0.014 2 0.027 1 0.022 4 0.033 4 0.022 3 0.022 4 0.034 3 0.023 3 0.022 2 0.024 2 0.019   2 0.032 2 0.020 1 0.028 1 0.018  
BLYP 4 0.107 4 0.058 4 0.025 4 0.061 6 0.026 4 0.023 4 0.024 4 0.028 4 0.024 4 0.022 2 0.017 1 0.015 2 0.027 1 0.020 4 0.035 4 0.021 1 0.017 3 0.033 2 0.021 1 0.017 2 0.028 2 0.018   2 0.034 2 0.019 1 0.031 1 0.019  
B1B95 4 0.090   4 0.006 4 0.039 4 0.005 4 0.004 4 0.005 4 0.009 4 0.006 4 0.004 1 0.000 1 0.000 2 0.010 1 0.003 4 0.017 4 0.005 3 0.004 4 0.016 4 0.005 3 0.004 2 0.010 2 0.002   2 0.015 2 0.003 1 0.013 1 0.003  
B3LYP 4 0.094 4 0.044 4 0.012 4 0.047 4 0.013 4 0.011 4 0.012 4 0.016 3 0.013 4 0.011 3 0.006 1 0.005 2 0.016 2 0.009 4 0.024 4 0.011 3 0.010 4 0.023 4 0.011 4 0.009 2 0.017 5 0.119 1 0.006 2 0.023 2 0.008 1 0.021 1 0.009 1 0.024
B3LYPultrafine 1 0.067 2 0.044 1 0.014 1 0.046 4 0.013 2 0.011 2 0.012 2 0.016 1 0.013 2 0.010 2 0.007 1 0.005 2 0.016 1 0.009 2 0.024 2 0.011 1 0.007 2 0.023 2 0.009 1 0.007 1 0.018 2 0.008   2 0.022 2 0.008 1 0.021 1 0.009  
B3PW91 3 0.099 4 0.040 4 0.009 4 0.042 4 0.008 4 0.007 4 0.008 4 0.013 3 0.010 4 0.007 2 0.004 1 0.004 2 0.013 1 0.007 4 0.019 4 0.008 1 0.005 3 0.019 3 0.008 1 0.005 2 0.014 2 0.006   2 0.018 2 0.006 1 0.018 1 0.007  
mPW1PW91 3 0.096 4 0.037 3 0.005 4 0.038 4 0.006 4 0.004 4 0.005 4 0.010 4 0.007 4 0.004 2 0.002 1 0.002 2 0.011 1 0.004 4 0.017 4 0.006 1 0.003 3 0.017 2 0.007 1 0.003 2 0.011 2 0.003   2 0.016 2 0.004 1 0.015 1 0.005  
M06-2X 2 0.085 2 0.037 3 0.008 2 0.039 2 0.006 2 0.005 2 0.005 2 0.010 2 0.007 3 0.005 2 0.003 1 0.002 2 0.010 1 0.003 2 0.017 3 0.005 1 0.003 2 0.017 3 0.005 1 0.003 2 0.012 2 0.003 1 0.002 2 0.016 2 0.003 1 0.015 1 0.004  
PBEPBE 3 0.109 4 0.053 2 0.019 2 0.057 4 0.020 4 0.019 4 0.020 4 0.025 4 0.020 4 0.018 3 0.014 1 0.013 2 0.024 2 0.018 4 0.030 4 0.019 3 0.018 1 0.033 2 0.019 3 0.019 2 0.024 3 0.015   2 0.029 2 0.017 1 0.027 1 0.017 1 0.031
PBEPBEultrafine 1 0.075 2 0.053 1 0.022 1 0.053 3 0.021 2 0.018 2 0.019 2 0.024 1 0.019 2 0.018 2 0.015 1 0.013 2 0.024 1 0.018 2 0.030 2 0.019 1 0.015 2 0.030 2 0.019 1 0.015 1 0.024 2 0.016   2 0.029 2 0.017 1 0.027 1 0.016  
PBE1PBE 2 0.088   2 0.007 2 0.040 2 0.007 2 0.005 2 0.006 2 0.011 2 0.008 2 0.005 2 0.003 1 0.003 2 0.012 1 0.006 2 0.018 2 0.007 1 0.004 2 0.018 2 0.008 1 0.005 1 0.012 2 0.005   2 0.017 2 0.005 1 0.016 1 0.006  
HSEh1PBE 2 0.089 3 0.038 2 0.007 2 0.040 3 0.006 2 0.005 3 0.007 2 0.012 2 0.008 2 0.005 2 0.003 1 0.003 2 0.012 1 0.005 2 0.018 3 0.007 1 0.004 2 0.018 2 0.008 1 0.005 2 0.012 2 0.005   2 0.017 2 0.005 1 0.016 1 0.006  
TPSSh 1 0.115 1 0.042 1 0.006 1 0.042 2 0.010 1 0.007 2 0.009 1 0.012 1 0.011 2 0.009 1 0.007   1 0.016 1 0.008 1 0.022 2 0.011 1 0.010 1 0.023 1 0.012 1 0.010   1 0.008   1 0.021 1 0.009 1 0.019 1 0.008  
wB97X-D 1 0.107 1 0.037 2 0.009 1 0.036 2 0.008 1 0.003 2 0.007 1 0.007 2 0.009 1 0.004 1 0.003   2 0.012 1 0.004 2 0.007 2 0.008 1 0.006 1 0.020 2 0.009 1 0.006   1 0.004   1 0.017 1 0.005 1 0.016 1 0.006  
B97D3 1 0.124 2 0.044 1 0.011 1 0.050 2 0.014 1 0.010 2 0.013 1 0.015 2 0.014 1 0.011 2 0.007   1 0.017 1 0.009 1 0.025 2 0.012 1 0.011 1 0.025 2 0.011 1 0.011   1 0.009   1 0.023 1 0.010 1 0.020 1 0.009  
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 Def2TZVPP 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 aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ Sadlej_pVTZ
Moller Plesset perturbation MP2 3 0.082 4 0.038 4 0.004 4 0.039 7 0.005 4 0.009 4 0.008 6 0.007 4 0.004 5 0.001 2 0.004 1 0.003 2 0.001 2 0.004 4 0.010 5 0.001 3 0.002 4 0.013 5 0.001 3 0.002 2 0.006 4 0.004 1 0.002 3 0.009 3 0.004 1 0.013 1 0.000 2 0.023
MP2=FULL 3 0.082 4 0.038 3 0.004 3 0.038 5 0.005 4 0.011 4 0.010 4 0.007 3 0.005 4 0.003 2 0.004 1 0.005 2 0.001 1 0.009 4 0.009 3 0.004 3 0.004 3 0.012 4 0.004 3 0.003 2 0.004 4 0.006 1 0.006 3 0.009 3 0.005 1 0.012 1 0.003 1 0.023
ROMP2 1 0.093   1 0.004 1 0.035 1 0.005 1 0.013 1 0.011 1 0.002 1 0.006 1 0.002 1 0.004   1 0.000 1 0.006 1 0.009 1 0.002   1 0.013       1 0.005   1 0.008 1 0.005      
MP3 1 0.061 1 0.043 1 0.007 1 0.047 4 0.006 1 0.004 2 0.009 1 0.012 1 0.001 1 0.001 2 0.002 1 0.003 2 0.002 1 0.005 2 0.011 2 0.001 1 0.001 1 0.015 1 0.001 1 0.000 1 0.007 2 0.003   2 0.011 2 0.003 1 0.014 1 0.001  
MP3=FULL   1 0.039 1 0.001 1 0.038 2 0.007 1 0.013 2 0.009 1 0.005 1 0.005 1 0.002 1 0.004   1 0.001 1 0.007 1 0.009 1 0.003   1 0.013 1 0.004     1 0.005   1 0.009 1 0.004 1 0.013 1 0.002  
MP4 1 0.065 4 0.045 1 0.010 1 0.050 4 0.008 1 0.002 1 0.002 2 0.016 3 0.003 1 0.003 2 0.001 1 0.000 2 0.004 1 0.003 2 0.013 3 0.002 1 0.002 2 0.016 2 0.003 1 0.003 2 0.009 2 0.001   2 0.012 2 0.001 1 0.017 1 0.004  
MP4=FULL 1 0.065 2 0.045 1 0.010 1 0.050 2 0.008 1 0.003 1 0.003 1 0.016 2 0.003 1 0.001 2 0.001 1 0.002 1 0.005 1 0.005 2 0.012 2 0.000 1 0.000 2 0.015 2 0.001 1 0.001 1 0.007 2 0.003   2 0.011 2 0.002 1 0.016 1 0.001  
B2PLYP 2 0.086 2 0.040 2 0.006 2 0.042 3 0.008 2 0.003 2 0.003 2 0.011 2 0.005 3 0.004 2 0.002 1 0.001 2 0.009 1 0.002 2 0.017 3 0.006 1 0.003 2 0.018 3 0.005 1 0.003 1 0.012 2 0.002   2 0.016 2 0.002 1 0.016 1 0.005  
B2PLYP=FULL 1 0.105 2 0.034 1 0.002 1 0.041 2 0.007 1 0.000 2 0.003 1 0.008 1 0.005 1 0.004 1 0.001   1 0.010 1 0.001 1 0.017 1 0.005   1 0.018 1 0.005     1 0.002   1 0.016 1 0.002 1 0.016 1 0.004  
B2PLYP=FULLultrafine 1 0.105 1 0.041 1 0.002 1 0.041 1 0.002 1 0.000 1 0.001 1 0.008 1 0.004 1 0.004 1 0.001   1 0.010 1 0.001 1 0.017 1 0.005   1 0.018 1 0.005     1 0.002   1 0.016 1 0.002 1 0.016 1 0.004  
Configuration interaction CID 1 0.067 3 0.043 3 0.004 3 0.043 4 0.006 1 0.005 1 0.004 4 0.009 1 0.001 1 0.001 2 0.004 1 0.005 1 0.002 1 0.007 2 0.011 3 0.002 1 0.003 1 0.013 1 0.002 1 0.003 1 0.006 2 0.005   2 0.010 2 0.005 1 0.012 1 0.002  
CISD 1 0.068 4 0.046 3 0.004 3 0.046 4 0.006   1 0.003 3 0.008 1 0.001 1 0.001 2 0.004 1 0.004 1 0.003 1 0.006 2 0.011 3 0.002 1 0.003 1 0.013 1 0.001 1 0.002 1 0.007 2 0.005   2 0.010 2 0.005 1 0.013 1 0.001  
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 Def2TZVPP 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 aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ Sadlej_pVTZ
Quadratic configuration interaction QCISD 1 0.068 4 0.047 4 0.026 3 0.047 5 0.009 4 0.007 4 0.006 4 0.012 3 0.003 4 0.002 2 0.001 1 0.001 2 0.004 1 0.004 3 0.013 5 0.001 1 0.000 2 0.016 3 0.002 1 0.001 2 0.009 3 0.002 1 0.000 2 0.012 2 0.002 1 0.016 1 0.002  
QCISD(T) 1 0.068 1 0.049 1 0.011 1 0.052 4 0.009 2 0.001 2 0.000 3 0.015 1 0.003 1 0.004 2 0.002 1 0.001 2 0.005 1 0.002 4 0.015 4 0.003 1 0.002 3 0.018 3 0.004 1 0.003   2 0.000   2 0.014 2 0.000 1 0.018 1 0.004  
QCISD(T)=FULL         1 0.002   1 0.008       1 0.001     1 0.004 1 0.012 1 0.001 1 0.001 1 0.016 1 0.000 1 0.001   1 0.002   1 0.012 1 0.001 1 0.017 1 0.001  
QCISD(TQ)   1 0.049 1 0.011 1 0.052 2 0.009 1 0.001 2 0.005 1 0.017 1 0.003 1 0.004 2 0.002 1 0.001 1 0.006 1 0.001 2 0.015 2 0.003 2 0.002 2 0.018 2 0.004 2 0.003 1 0.011 1 0.000   1 0.015 1 0.001      
QCISD(TQ)=FULL         1 0.002   1 0.008       1 0.000     1 0.004 1 0.012 1 0.001 1 0.001 1 0.016 1 0.000                  
Coupled Cluster CCD 1 0.067 4 0.045 3 0.005 3 0.044 5 0.008 4 0.008 4 0.007 4 0.011 3 0.003 3 0.001 2 0.002 1 0.002 2 0.003 1 0.004 4 0.012 5 0.000 1 0.000 3 0.015 3 0.001 1 0.000 2 0.008 2 0.003 1 0.001 2 0.012 2 0.003 1 0.015 1 0.001  
CCSD 1 0.068 1 0.048 1 0.010 1 0.052 5 0.009 2 0.002 2 0.001 2 0.015 1 0.001 3 0.002 2 0.001 1 0.001 2 0.004 1 0.004 4 0.014 4 0.001 2 0.000 2 0.016 3 0.002 2 0.000 1 0.009 2 0.002 1 0.001 2 0.012 2 0.002 1 0.016 1 0.002  
CCSD=FULL 1 0.068 1 0.048 1 0.010 1 0.051 3 0.009 1 0.003 1 0.003 1 0.015 1 0.002 3 0.001 2 0.002 1 0.004 2 0.004 1 0.006 2 0.012 3 0.001 2 0.002 2 0.014 3 0.002 2 0.001 1 0.007 2 0.004 1 0.005 2 0.011 2 0.004 1 0.014 1 0.001  
CCSD(T) 1 0.068 1 0.049 1 0.011 1 0.052 3 0.010 3 0.005 3 0.004 3 0.015 2 0.002 2 0.003 3 0.002 1 0.001 2 0.005 1 0.002 4 0.015 4 0.003 3 0.002 4 0.018 4 0.004 3 0.003 1 0.010 4 0.000 1 0.002 3 0.014 3 0.000 1 0.018 1 0.004  
CCSD(T)=FULL 1 0.068 1 0.049 1 0.011 1 0.052 4 0.053 1 0.002 1 0.001 1 0.017 1 0.003 1 0.002 2 0.001 1 0.001 2 0.006 1 0.004 3 0.013 3 0.001 3 0.001 3 0.016 3 0.000 3 0.001 2 0.008 2 0.002 1 0.002 3 0.013 3 0.001 1 0.017 1 0.001  
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 Def2TZVPP 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 aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ Sadlej_pVTZ

rms differences (calculated - experiment) in Å
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 1 0.003 1 0.007   1 0.007 4 0.024 4 0.006 4 0.033 4 0.004 4 0.014 4 0.020
density functional LSDA 1 0.028 1 0.018     1 0.069 1 0.038 1 0.074 1 0.038 1 0.056 1 0.054
BLYP 1 0.031 1 0.019     1 0.066 1 0.036 1 0.070 1 0.034 1 0.052 1 0.056
B1B95 1 0.013 1 0.003     2 0.050 1 0.022 1 0.054 1 0.020 1 0.036 1 0.036
B3LYP 1 0.021 1 0.009   1 0.024 4 0.055 4 0.023 4 0.062 4 0.023 4 0.043 4 0.046
B3LYPultrafine 1 0.021 1 0.009     1 0.053 1 0.024 1 0.058 1 0.024 1 0.040 1 0.044
B3PW91 1 0.018 1 0.007     1 0.049 1 0.022 1 0.056 1 0.022 1 0.038 1 0.041
mPW1PW91 1 0.015 1 0.005     1 0.046 1 0.019 1 0.052 1 0.019 1 0.035 1 0.037
M06-2X 1 0.015 1 0.004     1 0.046 1 0.019 1 0.051 1 0.019 1 0.034 1 0.037
PBEPBE 1 0.027 1 0.017   1 0.031 1 0.062 1 0.032 1 0.067 1 0.032 1 0.049 1 0.052
PBEPBEultrafine 1 0.027 1 0.016     1 0.062 1 0.032 1 0.067 1 0.032 1 0.049 1 0.052
PBE1PBE 1 0.016 1 0.006     1 0.048 1 0.020 1 0.053 1 0.020 1 0.035 1 0.038
HSEh1PBE 1 0.016 1 0.006     1 0.048 1 0.020 1 0.054 1 0.020 1 0.036 1 0.039
TPSSh 1 0.019 1 0.008                
wB97X-D 1 0.016 1 0.006     1 0.045 1 0.013 1 0.054 1 0.015 1 0.035 1 0.039
B97D3 1 0.020 1 0.009                
Moller Plesset perturbation MP2 1 0.013 1 0.000   2 0.023 4 0.043 4 0.012 4 0.052 4 0.013 4 0.030 4 0.038
MP2=FULL 1 0.012 1 0.003   1 0.023 1 0.046 1 0.015 1 0.053 1 0.015 1 0.032 1 0.041
MP3 1 0.014 1 0.001     1 0.052 1 0.019 1 0.058 1 0.018 1 0.037 1 0.044
MP3=FULL 1 0.013 1 0.002                
MP4 1 0.017 1 0.004     1 0.055 1 0.021 1 0.062 1 0.021 1 0.040 1 0.047
MP4=FULL 1 0.016 1 0.001     1 0.055 1 0.021 1 0.062 1 0.021 1 0.040 1 0.048
B2PLYP 1 0.016 1 0.005     1 0.048 1 0.019 1 0.054 1 0.018 1 0.035 1 0.040
B2PLYP=FULL 1 0.016 1 0.004                
B2PLYP=FULLultrafine 1 0.016 1 0.004                
Configuration interaction CID 1 0.012 1 0.002     1 0.054 1 0.018 1 0.060 1 0.017 1 0.040 1 0.046
CISD 1 0.013 1 0.001     1 0.055 1 0.018 1 0.062 1 0.018 1 0.041 1 0.047
Quadratic configuration interaction QCISD 1 0.016 1 0.002     1 0.057 1 0.021 1 0.064 1 0.021 1 0.042 1 0.049
QCISD(T) 1 0.018 1 0.004     1 0.057 1 0.023 1 0.064 1 0.023 1 0.042 1 0.050
QCISD(T)=FULL 1 0.017 1 0.001                
QCISD(TQ)         1 0.057 1 0.023 1 0.064 1 0.023 1 0.042 1 0.050
Coupled Cluster CCD 1 0.015 1 0.001     1 0.055 1 0.021 1 0.062 1 0.020 1 0.041 1 0.047
CCSD 1 0.016 1 0.002     1 0.057 1 0.021 1 0.064 1 0.021 1 0.042 1 0.049
CCSD=FULL 1 0.014 1 0.001     1 0.057 1 0.021 1 0.064 1 0.021 1 0.042 1 0.050
CCSD(T) 1 0.018 1 0.004     1 0.057 1 0.023 1 0.064 1 0.023 1 0.042 1 0.050
CCSD(T)=FULL 1 0.017 1 0.001     1 0.057 1 0.023 1 0.064 1 0.023 1 0.042 1 0.051
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.