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Comparison of experiment and theory for rOS

Species with coordinate rOS
Species Name
SO2F2 Sulfuryl fluoride
F2SO Thionyl Fluoride
SO Sulfur monoxide
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 6 0.041
PM3 8 0.046
PM6 8 0.033
composite G2 10 0.029
G3 10 0.029
G3B3 10 0.030
G4 8 0.011
CBS-Q 10 0.031

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(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
hartree fock HF 10 0.247 10 0.089 10 0.014 10 0.119 11 0.029 10 0.029 10 0.030 10 0.035 10 0.035 10 0.045 4 0.058 8 0.026 10 0.020 10 0.040 7 0.052 10 0.019 10 0.041 7 0.055 4 0.040 7 0.054 5 0.052    
ROHF   4 0.069 4 0.019 2 0.083 2 0.034 2 0.034 4 0.043 2 0.039 2 0.039     2 0.032 4 0.030 4 0.057 2 0.056 2 0.021 2 0.048 2 0.056 4 0.040        
density functional LSDA 10 0.138 10 0.064 10 0.035 10 0.149 10 0.024 10 0.024 10 0.023 10 0.016 10 0.016 10 0.009   5 0.028 10 0.035 10 0.011 1 0.005 10 0.036 8 0.013 1 0.005 4 0.007 1 0.012 1 0.013    
SVWN   10 0.121     7 0.025 5 0.027 8 0.023 5 0.019 5 0.019 5 0.011   5 0.016 5 0.040 5 0.015   5 0.041 5 0.015     1 0.012 1 0.013    
BLYP 10 0.163 10 0.157 10 0.062 10 0.179 18 0.040 10 0.047 10 0.046 10 0.041 10 0.041 10 0.027   5 0.052 10 0.060 10 0.031   4 0.054     4 0.007 1 0.030 1 0.030    
B1B95 10 0.128 10 0.073 10 0.024 10 0.138 10 0.012 10 0.012 10 0.012 10 0.006 10 0.006 10 0.010   5 0.018 10 0.023 10 0.010 7 0.016 9 0.025 14 0.011 7 0.017 4 0.014 7 0.018 5 0.017 4 0.015 4 0.018
B3LYP 10 0.139 10 0.130 10 0.036 10 0.151 10 0.023 10 0.023 10 0.022 10 0.015 8 0.016 10 0.008 4 0.012 8 0.024 10 0.034 10 0.010 7 0.007 10 0.035 10 0.010 7 0.008 4 0.006 7 0.010 5 0.011    
B3LYPultrafine         10 0.023             2 0.018 3 0.035 3 0.012   3 0.036 8 0.012     1 0.010 1 0.011    
B3PW91 8 0.142 10 0.124 10 0.031 10 0.144 10 0.018 10 0.018 10 0.017 10 0.011 8 0.012 10 0.009   5 0.024 10 0.029 10 0.009   4 0.021 4 0.012   4 0.010 3 0.013 1 0.009    
mPW1PW91 8 0.137 10 0.119 8 0.025 10 0.139 10 0.014 10 0.014 10 0.013 10 0.007 10 0.007 10 0.011   5 0.020 10 0.024 10 0.011   7 0.028 5 0.012   4 0.014 1 0.005 1 0.006    
M06-2X 5 0.150 5 0.119 13 0.015 5 0.145 10 0.011 5 0.014 5 0.014 5 0.008 5 0.008 9 0.014   5 0.016 5 0.024 9 0.013   5 0.027 9 0.013     1 0.002 1 0.003    
PBEPBE 8 0.161 10 0.148 8 0.053 8 0.171 10 0.039 10 0.039 10 0.037 10 0.032 10 0.032 10 0.020 4 0.004 5 0.044 10 0.050 10 0.024 3 0.014 7 0.053 9 0.023 3 0.014 4 0.002 3 0.016 1 0.027    
PBEPBEultrafine         5 0.037             2 0.034 3 0.051 3 0.025   3 0.051 3 0.025     1 0.026 1 0.027    
PBE1PBE 3 0.120 3 0.027 3 0.027 3 0.135 6 0.013 3 0.016 3 0.015 3 0.010 3 0.010 3 0.013   3 0.017 3 0.026 3 0.013   3 0.027 3 0.013     1 0.005 1 0.006    
HSEh1PBE 5 0.155 8 0.113 5 0.026 5 0.153 8 0.016 5 0.019 8 0.016 5 0.011 5 0.011 5 0.010   5 0.021 5 0.030 8 0.012   5 0.033 5 0.012     1 0.006 1 0.007    
TPSSh   2 0.129 2 0.042 2 0.140 8 0.017 2 0.020 8 0.019 2 0.015   8 0.012   2 0.020 2 0.031 8 0.011   2 0.030 2 0.001            
wB97X-D     8 0.012   8 0.012   8 0.012   8 0.011     8 0.012 8 0.012 8 0.015     8 0.015            
B97D3   8 0.084     8 0.021       8 0.016               8 0.015            
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(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
Moller Plesset perturbation MP2 10 0.156 12 0.134 12 0.054 12 0.164 20 0.032 12 0.036 12 0.035 18 0.022 12 0.024 16 0.013   12 0.029 12 0.047 14 0.024 7 0.013 12 0.052 14 0.018 7 0.013 4 0.003 7 0.011 5 0.010 4 0.035 4 0.009
MP2=FULL 10 0.156 12 0.134 10 0.055 10 0.170 14 0.032 12 0.035 12 0.034 12 0.024 10 0.025 14 0.012   7 0.027 12 0.046 10 0.027 7 0.014 11 0.048 13 0.013 5 0.015 4 0.003 7 0.012 5 0.013 4 0.034 4 0.011
ROMP2   2 0.065 2 0.065 2 0.159 2 0.049 2 0.049 2 0.045 2 0.037 2 0.037 2 0.020   2 0.047 2 0.063 2 0.020   2 0.060     4 0.041        
MP3         10 0.013   8 0.010         2 0.003 2 0.017 2 0.017           1 0.003 1 0.001    
MP3=FULL         8 0.009   8 0.009         2 0.003 2 0.016 2 0.020                  
MP4   7 0.155     10 0.042     4 0.019 8 0.034     3 0.037 3 0.047 8 0.023   3 0.054 3 0.020   4 0.022 3 0.022 1 0.023    
MP4=FULL   3 0.133     3 0.033       3 0.023       3 0.046 3 0.016   3 0.052 3 0.017     1 0.016 1 0.019    
B2PLYP 2 0.106 2 0.141 2 0.045 2 0.162 7 0.019 2 0.023 2 0.021 2 0.016 2 0.016 4 0.003   2 0.024 2 0.035 5 0.006   2 0.036 4 0.007            
Configuration interaction CID   8 0.118 8 0.022 8 0.146 10 0.006     10 0.010                       1 0.012 1 0.010    
CISD   7 0.128 8 0.025 8 0.154 10 0.008     8 0.006                       1 0.011 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) 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 aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
Quadratic configuration interaction QCISD   12 0.158 10 0.041 10 0.189 14 0.021 10 0.023 12 0.022 12 0.010 12 0.010 10 0.008   7 0.021 12 0.033 14 0.008   7 0.038 7 0.009   4 0.008 5 0.013 1 0.009    
QCISD(T)         10 0.032     4 0.012       5 0.030 8 0.046 8 0.014   8 0.052 8 0.017     3 0.008 1 0.016    
Coupled Cluster CCD   9 0.123 10 0.032 10 0.150 14 0.015 10 0.016 10 0.016 12 0.006 10 0.006 10 0.012   7 0.013 12 0.025 10 0.024   10 0.031 10 0.011   4 0.012 5 0.023 5 0.022    
CCSD         14 0.019     4 0.001   4 0.009   5 0.016 7 0.029 9 0.009 4 0.021 5 0.033 7 0.009 4 0.021   3 0.009 1 0.006    
CCSD=FULL         7 0.015         4 0.016   5 0.016 5 0.026 7 0.011 4 0.023 5 0.031 7 0.011 4 0.024   1 0.000 1 0.001    
CCSD(T)   2 0.143     9 0.030 4 0.022 2 0.021 4 0.011 2 0.011   4 0.011 5 0.029 10 0.042 10 0.013 4 0.007 10 0.049 10 0.014 4 0.007   7 0.008 5 0.009 4 0.032 4 0.009
CCSD(T)=FULL         10 0.029             5 0.028 7 0.037 7 0.009 4 0.008 7 0.044 5 0.009 4 0.009 4 0.013 7 0.010 4 0.013 4 0.031 4 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) 6-311+G(3df,2p) 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 aug-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 6 0.157 6 0.019 6 0.146 6 0.019 6 0.131 6 0.113
density functional B1B95 4 0.134 2 0.018        
B3LYP 6 0.172 6 0.035 6 0.166 6 0.035 6 0.154 6 0.140
Moller Plesset perturbation MP2 8 0.210 8 0.050 8 0.181 8 0.049 8 0.199 8 0.166
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.