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Comparison of experiment and theory for rNS

Species with coordinate rNS
Species Name
NS Mononitrogen monosulfide
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 2 0.103
PM3 3 0.057
PM6 2 0.029
composite G2 3 0.046
G3 3 0.055
G3B3 3 0.013
G3MP2 1 0.060
G4 3 0.016
CBS-Q 3 0.055

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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVTZ
hartree fock HF 2 0.029 3 0.174 3 0.059 3 0.171 4 0.056 3 0.046 3 0.044 3 0.044 3 0.052 3 0.040 2 0.033 2 0.055 3 0.049 3 0.041 3 0.039 3 0.047 3 0.037 3 0.038 2 0.036 1 0.019
ROHF   2 0.077 2 0.003 1 0.074 2 0.017 2 0.017 2 0.019 2 0.021 1 0.021     1 0.016 2 0.010 2 0.027 1 0.035 1 0.010 1 0.029 1 0.036   1 0.035
density functional LSDA 3 0.094 3 0.085 3 0.028 3 0.099 3 0.015 3 0.018 3 0.016 3 0.008 3 0.013 3 0.009   1 0.014 3 0.025 3 0.008 1 0.007 3 0.022 2 0.002 1 0.007   1 0.005
SVWN   3 0.100     2 0.013 1 0.017 2 0.011 1 0.010 1 0.010 1 0.004   2 0.010 1 0.025 1 0.002   1 0.021 1 0.000     1 0.005
BLYP 2 0.113 3 0.108 3 0.041 2 0.093 4 0.035 3 0.031 3 0.028 2 0.020 3 0.031 3 0.022   1 0.037 3 0.037 2 0.019   2 0.044 1 0.022     1 0.017
B1B95 3 0.077 3 0.073 3 0.017 3 0.080 3 0.007 3 0.008 3 0.006 3 0.008 3 0.008 3 0.008   1 0.005 3 0.013 3 0.008 1 0.017 3 0.010 2 0.009 1 0.017 2 0.008 1 0.007
B3LYP 3 0.087 3 0.088 3 0.022 3 0.087 3 0.014 3 0.013 3 0.011 3 0.009 2 0.016 3 0.005 2 0.007 2 0.011 3 0.021 3 0.005 3 0.007 3 0.016 3 0.005 3 0.008 2 0.007 1 0.001
B3LYPultrafine   1 0.110     3 0.014 1 0.018 1 0.014 1 0.012       1 0.016 1 0.025 1 0.004   1 0.021 2 0.015     1 0.003
B3PW91 2 0.084 2 0.072 3 0.019 3 0.083 3 0.010 3 0.010 3 0.008 3 0.007 2 0.014 3 0.009   1 0.012 3 0.015 3 0.005   2 0.021 1 0.010     1 0.002
mPW1PW91 3 0.050 3 0.081 2 0.027 3 0.086 3 0.008 3 0.008 3 0.006 3 0.008 3 0.011 3 0.009   1 0.008 3 0.012 3 0.008   2 0.017 1 0.005     1 0.010
M06-2X 1 0.066 1 0.093 2 0.012 1 0.091 3 0.009 1 0.002 1 0.001 1 0.002 1 0.002 1 0.010   1 0.001 1 0.009 1 0.009   1 0.007 1 0.010     1 0.010
PBEPBE 2 0.105 3 0.114 2 0.037 2 0.110 3 0.028 3 0.030 3 0.028 3 0.026 3 0.026 3 0.017 2 0.006 1 0.030 3 0.034 3 0.016 1 0.006 1 0.035 2 0.016 1 0.006   1 0.012
PBEPBEultrafine   1 0.126     2 0.035 1 0.032 1 0.028 1 0.026       1 0.030 1 0.039 1 0.018   1 0.035 1 0.016     1 0.011
PBE1PBE 1 0.077 1 0.022 1 0.022 1 0.100 2 0.008 1 0.009 1 0.006 1 0.004 1 0.004 1 0.003   1 0.008 1 0.016 1 0.003   1 0.014 1 0.005     1 0.010
HSEh1PBE 1 0.079 2 0.085 1 0.023 1 0.101 3 0.009 1 0.010 2 0.007 1 0.004 1 0.004 1 0.003   1 0.009 1 0.017 2 0.008   1 0.014 1 0.004     1 0.009
TPSSh 1 0.090 1 0.117 1 0.036 1 0.114 2 0.022 1 0.021 2 0.020 1 0.016 1 0.016 2 0.014   1 0.020 1 0.029 2 0.015 1 0.001 1 0.025 1 0.006 1 0.001   1 0.001
wB97X-D 1 0.076 1 0.095 2 0.019 1 0.093 2 0.011 1 0.006 2 0.005 1 0.000 2 0.010 1 0.006   2 0.004 2 0.010 2 0.007 1 0.013 1 0.010 2 0.007 1 0.014   1 0.013
B97D3   2 0.101     2 0.033       2 0.028               2 0.023      
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVTZ
Moller Plesset perturbation MP2 2 0.173 3 0.134 3 0.042 3 0.138 5 0.047 3 0.047 3 0.049 4 0.049 3 0.044 2 0.025   3 0.056 3 0.044 4 0.055 3 0.051 3 0.046 3 0.049 3 0.052 2 0.059 1 0.044
MP2=FULL 2 0.174 3 0.134 2 0.050 2 0.166 4 0.050 3 0.047 2 0.038 2 0.029 2 0.024 2 0.022   1 0.029 3 0.038 4 0.057 3 0.052 2 0.045 2 0.058 2 0.017 2 0.063 1 0.046
ROMP2 1 0.090 1 0.026 1 0.026 1 0.122 1 0.006 1 0.006 1 0.001 1 0.001 1 0.001 1 0.009   1 0.004 1 0.016 1 0.010   1 0.011       1 0.017
MP3         3 0.022   3 0.018         1 0.017 1 0.027 1 0.006           1 0.001
MP3=FULL         3 0.017 1 0.016 3 0.016 1 0.014 1 0.014 1 0.004   1 0.016 1 0.027 1 0.003   1 0.025 1 0.001     1 0.001
MP4   2 0.420     3 0.044     2 0.044 2 0.046     1 0.046 1 0.056 3 0.044   1 0.055 1 0.030     1 0.026
MP4=FULL   1 0.123     1 0.043       1 0.040       1 0.055 1 0.029   1 0.053 1 0.026     1 0.024
B2PLYP 1 0.046 1 0.073 1 0.019 1 0.069 2 0.013 1 0.008 1 0.006 1 0.004 1 0.004 1 0.002   1 0.007 1 0.015 3 0.021   1 0.014 1 0.003     1 0.008
B2PLYP=FULL 1 0.046 1 0.074 1 0.019 1 0.069 1 0.008 1 0.008 1 0.011 1 0.004 1 0.004 1 0.002   1 0.007 1 0.015 1 0.002   1 0.013 1 0.004     1 0.007
B2PLYP=FULLultrafine 1 0.046 1 0.073 1 0.019 1 0.069 1 0.008 1 0.008 1 0.006 1 0.004 1 0.004 1 0.002   1 0.007 1 0.015 1 0.002   1 0.013 1 0.004     1 0.007
Configuration interaction CID   2 0.121 1 0.004 1 0.066 3 0.016     3 0.023                       1 0.005
CISD   1 0.073 1 0.001 1 0.073 3 0.006     2 0.013                       1 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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVTZ
Quadratic configuration interaction QCISD   3 0.118 2 0.032 2 0.129 3 0.025 2 0.020 2 0.018 3 0.011 2 0.013 2 0.007   1 0.026 2 0.015 3 0.007   1 0.036 1 0.009     1 0.003
QCISD(T)         2 0.025     2 0.026       1 0.034 2 0.038 2 0.017   2 0.040 2 0.016     1 0.008
QCISD(T)=FULL         1 0.031   1 0.029           1 0.043 1 0.015 1 0.006 1 0.043 1 0.013 1 0.005   1 0.009
QCISD(TQ)         1 0.028   1 0.025           1 0.040 1 0.016 1 0.005 1 0.041 1 0.015 1 0.005    
QCISD(TQ)=FULL         1 0.026   1 0.024           1 0.039 1 0.011 1 0.002 1 0.039 1 0.009      
Coupled Cluster CCD   2 0.119 1 0.008 1 0.085 3 0.021 2 0.014 2 0.011 3 0.026 2 0.013 2 0.007   1 0.019 2 0.022 2 0.007   2 0.022 2 0.006   2 0.039 1 0.029
CCSD         3 0.020     2 0.011   1 0.005   1 0.019 1 0.030 1 0.005 1 0.005 1 0.030 1 0.004 1 0.005   1 0.002
CCSD=FULL         1 0.018         1 0.013   1 0.019 1 0.029 1 0.001 1 0.008 1 0.028 1 0.001 1 0.008   1 0.003
CCSD(T)         2 0.026 2 0.026   2 0.018     2 0.000 1 0.031 2 0.036 3 0.012 1 0.007 2 0.038 2 0.015 1 0.007 2 0.004 1 0.004
CCSD(T)=FULL         3 0.025             1 0.031 2 0.039 2 0.011 1 0.004 2 0.038 2 0.008 1 0.004 2 0.003 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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z 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 3 0.173 3 0.052 3 0.172 3 0.051 1 0.017 3 0.151
density functional B1B95 2 0.103 1 0.023        
B3LYP 3 0.101 3 0.023 3 0.095 3 0.021 1 0.071 3 0.077
wB97X-D 1 0.107 1 0.017 1 0.101 1 0.014 1 0.097 1 0.081
Moller Plesset perturbation MP2 3 0.153 3 0.043 3 0.140 3 0.045 1 0.184 3 0.116
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.