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Comparison of experiment and theory for rSH

Species with coordinate rSH
Species Name
CH3SH Methanethiol
CH3CH2SH ethanethiol
CH3CHSHCH3 2-Propanethiol
C3H7SH 1-Propanethiol
CH2SHCH2SH 1,2-Ethanedithiol
H2S Hydrogen sulfide
H2S2 Disulfane
HS Mercapto radical
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 10 0.016
PM3 24 0.041
PM6 21 0.134
composite G2 24 0.025
G3 24 0.033
G3B3 23 0.030
G3MP2 6 0.011
G4 21 0.022
CBS-Q 24 0.033

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 cc-pV(Q+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ cc-pCVQZ aug-cc-pCVTZ daug-cc-pVTZ Sadlej_pVTZ
hartree fock HF 24 0.021 24 0.023 24 0.023 24 0.025 54 0.042 24 0.023 24 0.023 24 0.021 24 0.021 25 0.022 20 0.026 21 0.128 24 0.019 25 0.021 16 0.009 24 0.019 25 0.022 12 0.010 10 0.005 16 0.010 2 0.009 12 0.012 10 0.004 10 0.012 1 0.011 2 0.014 2 0.006 2 0.008
ROHF   2 0.017 2 0.010 1 0.020 2 0.010 2 0.010 2 0.010 2 0.005 1 0.006     1 0.003 2 0.003 2 0.007 1 0.010 1 0.002 1 0.008 1 0.010 1 0.003 1 0.018   1 0.018 1 0.002 1 0.018 1 0.012      
density functional LSDA 24 0.032 24 0.048 24 0.028 24 0.057 24 0.029 24 0.028 24 0.028 24 0.031 24 0.028 24 0.026   10 0.029 24 0.035 24 0.025   22 0.034 10 0.024   10 0.027 6 0.017 2 0.015 6 0.017 2 0.033 6 0.018 1 0.015 2 0.018 2 0.019  
SVWN   22 0.135     21 0.030 10 0.027 22 0.127 10 0.031 10 0.027 10 0.024   14 0.157 10 0.036 10 0.024   10 0.035 10 0.024   2 0.029 6 0.017 2 0.015 6 0.017 2 0.033 6 0.018 1 0.015 2 0.018 2 0.019  
BLYP 24 0.042 24 0.053 24 0.029 24 0.059 34 0.033 24 0.029 24 0.029 24 0.032 24 0.029 25 0.027   10 0.030 24 0.037 25 0.025   20 0.034 11 0.023   10 0.029 6 0.018 2 0.016 6 0.017 2 0.036 6 0.019 1 0.016 2 0.017 2 0.019  
B1B95 23 0.026 23 0.032 23 0.020 23 0.039 25 0.020 23 0.020 24 0.020 23 0.021 23 0.020 24 0.019   10 0.014 23 0.024 24 0.019   23 0.023 15 0.011   10 0.011 8 0.003 2 0.001 8 0.003 6 0.016 8 0.004 1 0.000 2 0.001 2 0.004  
B3LYP 24 0.030 24 0.041 24 0.022 24 0.046 25 0.022 24 0.022 24 0.022 24 0.023 10 0.017 23 0.021 20 0.020 21 0.129 24 0.028 25 0.020 12 0.008 24 0.027 25 0.020 12 0.008 10 0.018 16 0.010 2 0.006 8 0.006 6 0.022 8 0.007 1 0.005 2 0.005 2 0.009 2 0.023
B3LYPultrafine   10 0.043     23 0.023 10 0.017 19 0.017 10 0.020       10 0.019 10 0.027 21 0.022   10 0.025 21 0.021   2 0.021 6 0.007 2 0.006 6 0.007 2 0.025 6 0.008 1 0.005 2 0.005 2 0.009  
B3PW91 10 0.028 24 0.040 24 0.021 24 0.043 24 0.021 24 0.021 24 0.021 24 0.023 10 0.016 24 0.020   10 0.018 24 0.026 24 0.020   20 0.025 10 0.013   10 0.015 6 0.007 2 0.006 6 0.007 2 0.023 6 0.008 1 0.004 2 0.006 2 0.009  
mPW1PW91 10 0.024 24 0.037 10 0.013 24 0.040 24 0.020 23 0.020 24 0.020 24 0.021 24 0.020 24 0.020   10 0.016 24 0.024 24 0.020   24 0.024 10 0.012   10 0.013 6 0.005 2 0.004 6 0.005 2 0.020 6 0.006 1 0.002 2 0.003 2 0.007  
M06-2X 10 0.017 10 0.034 16 0.023 10 0.039 22 0.125 10 0.011 10 0.011 10 0.013 10 0.011 15 0.010   10 0.013 10 0.020 15 0.010   10 0.019 15 0.010   2 0.015 6 0.004 2 0.001 6 0.004 2 0.018 6 0.004 1 0.001 2 0.001 2 0.002  
PBEPBE 10 0.040 24 0.052 10 0.027 10 0.058 27 0.032 24 0.027 24 0.027 24 0.031 24 0.028 25 0.026 20 0.023 10 0.029 23 0.035 25 0.025   10 0.034 25 0.025   10 0.027 10 0.017 2 0.016 8 0.017 6 0.032 8 0.019 1 0.015 2 0.018 2 0.019 2 0.032
PBEPBEultrafine   10 0.055     35 0.030 10 0.026 12 0.026 10 0.031       10 0.028 10 0.036 10 0.024   10 0.034 10 0.024   2 0.029 6 0.018 2 0.016 6 0.018 2 0.034 6 0.019 1 0.015 2 0.018 2 0.019  
PBE1PBE 10 0.024 10 0.014 10 0.014 10 0.043 21 0.022 10 0.015 10 0.014 10 0.018 10 0.015 10 0.012   10 0.017 10 0.023 10 0.013   10 0.023 10 0.013   2 0.017 6 0.006 2 0.005 6 0.006 2 0.021 6 0.007 1 0.004 2 0.005 2 0.008  
HSEh1PBE 10 0.024 18 0.143 10 0.015 10 0.043 24 0.120 10 0.014 21 0.128 10 0.018 10 0.015 10 0.013   10 0.017 10 0.024 18 0.138   10 0.023 10 0.013   6 0.015 6 0.006 2 0.005 6 0.006 2 0.022 6 0.007 1 0.004 2 0.005 2 0.008  
TPSSh 3 0.028 10 0.041 10 0.015 10 0.043 21 0.022 10 0.014 21 0.022 10 0.019 3 0.013 14 0.024   10 0.018 10 0.025 21 0.021 3 0.009 10 0.024 10 0.014 3 0.009 2 0.019 6 0.007 2 0.005 6 0.007 2 0.023 6 0.008 1 0.005 2 0.005 2 0.009  
wB97X-D 5 0.020 5 0.032 18 0.023 5 0.036 18 0.023 5 0.008 18 0.022 5 0.011 18 0.023 5 0.006   18 0.023 18 0.023 18 0.022 5 0.005 5 0.017 18 0.022 5 0.005 2 0.016 3 0.005 2 0.002 3 0.005 2 0.020 5 0.005 1 0.001 2 0.001 2 0.005  
B97D3 3 0.039 18 0.042 3 0.019 3 0.050 18 0.026 3 0.018 3 0.018 3 0.022 18 0.025 3 0.015   3 0.020 3 0.028 3 0.015 3 0.013 3 0.027 18 0.024 3 0.013 1 0.027 1 0.016   1 0.016 1 0.031 1 0.017   2 0.010    
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 cc-pV(Q+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ cc-pCVQZ aug-cc-pCVTZ daug-cc-pVTZ Sadlej_pVTZ
Moller Plesset perturbation MP2 10 0.018 24 0.038 24 0.019 24 0.043 43 0.021 24 0.021 50 0.039 30 0.023 24 0.020 24 0.006   21 0.128 24 0.021 32 0.017 9 0.004 24 0.022 24 0.007 9 0.003 10 0.006 16 0.006 2 0.003 10 0.004 10 0.011 10 0.005 1 0.006 2 0.004 2 0.001 4 0.022
MP2=FULL 10 0.021 24 0.038 10 0.008 10 0.045 32 0.018 24 0.021 24 0.021 24 0.020 10 0.007 15 0.007   10 0.009 22 0.021 19 0.007 7 0.005 15 0.015 18 0.007 7 0.005 10 0.005 16 0.007 2 0.006 10 0.009 10 0.010 10 0.007 1 0.008 2 0.006 2 0.004 2 0.023
ROMP2 1 0.013 1 0.000 1 0.000 1 0.041 1 0.003 1 0.007 1 0.007 1 0.005 1 0.004 1 0.003   1 0.000 1 0.010 1 0.002   1 0.012     1 0.005 1 0.005   1 0.005 1 0.009 1 0.005 1 0.006      
MP3         24 0.020   21 0.022         10 0.009 10 0.018 10 0.008         10 0.008 6 0.004 2 0.001 6 0.004 2 0.017 6 0.004 1 0.003 2 0.004 2 0.003  
MP3=FULL   5 0.040 5 0.006 5 0.045 21 0.021 5 0.006 20 0.023 5 0.010 5 0.005 5 0.004   10 0.009 10 0.017 10 0.007   5 0.015 5 0.005   2 0.010 6 0.007 2 0.003 6 0.007 2 0.016 6 0.005 1 0.005 2 0.006 2 0.002  
MP4   13 0.047     20 0.016     12 0.015 10 0.009     10 0.012 10 0.021 15 0.008   10 0.023 6 0.006   10 0.011 6 0.003 2 0.001 6 0.004 2 0.019 6 0.004 1 0.000 2 0.000 2 0.005  
MP4=FULL   10 0.048     10 0.016       10 0.009       10 0.019 6 0.003   10 0.021 6 0.004   2 0.012 6 0.004 2 0.001 6 0.004 2 0.018 6 0.003 1 0.002 2 0.002 2 0.001  
B2PLYP 10 0.023 10 0.039 10 0.011 10 0.044 28 0.111 10 0.010 10 0.010 10 0.015 10 0.011 14 0.011   10 0.014 10 0.021 28 0.019   10 0.021 14 0.012   4 0.013 6 0.004 2 0.001 6 0.004 2 0.019 6 0.004 1 0.000 2 0.000 2 0.005  
B2PLYP=FULL 10 0.023 10 0.038 10 0.011 10 0.044 10 0.014 10 0.010 10 0.010 10 0.015 10 0.011 10 0.010   10 0.014 10 0.021 10 0.009   10 0.021 10 0.009   2 0.015 6 0.003 2 0.001 6 0.004 2 0.019 6 0.004 1 0.001 2 0.000 2 0.004  
B2PLYP=FULLultrafine 5 0.019 5 0.035 5 0.007 5 0.040 16 0.057 5 0.006 5 0.006 5 0.011 5 0.007 5 0.006   5 0.009 5 0.017 5 0.005   5 0.017 5 0.005   2 0.014 3 0.004 2 0.000 3 0.004 2 0.019 5 0.004 1 0.001 2 0.000 2 0.004  
Configuration interaction CID   10 0.041 10 0.008 10 0.046 24 0.020     16 0.010           6 0.000         2 0.010 6 0.007 2 0.004 6 0.007 2 0.014 6 0.007 1 0.005 2 0.010 2 0.000  
CISD   13 0.043 10 0.008 10 0.047 23 0.021 2 0.010   10 0.012           6 0.000         2 0.010 6 0.007 2 0.003 6 0.006 2 0.015 6 0.006 1 0.004 2 0.009 2 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(D+d)Z cc-pV(T+d)Z cc-pV(Q+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ cc-pCVQZ aug-cc-pCVTZ daug-cc-pVTZ Sadlej_pVTZ
Quadratic configuration interaction QCISD   24 0.048 13 0.037 10 0.055 32 0.388 13 0.006 18 0.007 24 0.022 20 0.008 15 0.010   10 0.011 20 0.020 23 0.008   10 0.022 15 0.011   10 0.010 10 0.003 2 0.000 6 0.004 2 0.019 6 0.004 1 0.001 2 0.002 2 0.004  
QCISD(T)         20 0.018 6 0.001 6 0.001 12 0.017       10 0.013 13 0.021 9 0.006   10 0.024 6 0.007   2 0.016 6 0.004 2 0.002 6 0.005 2 0.021 6 0.004 1 0.000 2 0.001 2 0.006  
QCISD(T)=FULL         10 0.018   10 0.007           10 0.020 6 0.004 6 0.004 10 0.023 6 0.004 6 0.004 2 0.014 5 0.003 2 0.000 5 0.004 2 0.020 5 0.004 1 0.001 2 0.001 2 0.002  
QCISD(TQ)         6 0.014   6 0.003           6 0.018 6 0.006 3 0.003 6 0.021 3 0.006 3 0.004   1 0.002   1 0.003   1 0.002        
QCISD(TQ)=FULL         6 0.014   6 0.003           6 0.017 5 0.002 3 0.002 6 0.019 3 0.002 1 0.001   1 0.002   1 0.003   1 0.000        
Coupled Cluster CCD   13 0.047 10 0.012 10 0.053 32 0.020 13 0.006 13 0.006 16 0.016 10 0.008 11 0.008   10 0.010 20 0.019 14 0.007   12 0.020 13 0.008   10 0.009 7 0.003 2 0.000 6 0.004 6 0.016 8 0.003 1 0.002 2 0.003 2 0.004  
CCSD         28 0.016 6 0.001 6 0.001 12 0.014   15 0.010   10 0.011 13 0.019 21 0.008 4 0.004 8 0.023 17 0.010 6 0.004 2 0.014 6 0.004 2 0.000 6 0.004 2 0.019 6 0.004 1 0.002 2 0.002 2 0.004  
CCSD=FULL         15 0.017         15 0.009   10 0.011 10 0.019 15 0.008 6 0.003 10 0.020 15 0.008 6 0.003 2 0.012 7 0.005 2 0.002 7 0.006 2 0.018 6 0.004 1 0.004 2 0.005 2 0.000  
CCSD(T)   2 0.046     20 0.018 16 0.006 9 0.003 12 0.017 5 0.005 3 0.007 2 0.003 10 0.013 15 0.020 11 0.005 6 0.005 14 0.023 10 0.006 6 0.005 10 0.012 11 0.003 2 0.002 12 0.004 10 0.016 10 0.003 1 0.000 2 0.001 2 0.006  
CCSD(T)=FULL         15 0.016             10 0.013 13 0.019 11 0.003 6 0.004 15 0.021 11 0.003 6 0.004 10 0.010 11 0.003 2 0.000 12 0.003 10 0.016 10 0.003 1 0.001 2 0.001 2 0.002  
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 cc-pV(Q+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ cc-pCVQZ aug-cc-pCVTZ daug-cc-pVTZ Sadlej_pVTZ

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 24 0.030 24 0.020 24 0.033 24 0.019 24 0.024 24 0.023
density functional B1B95 20 0.052 14 0.029        
B3LYP 24 0.056 24 0.030 24 0.058 24 0.029 24 0.046 24 0.041
wB97X-D 5 0.047 5 0.021 5 0.051 5 0.021 5 0.039 5 0.032
Moller Plesset perturbation MP2 21 0.051 24 0.023 24 0.054 24 0.022 24 0.039 24 0.038
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.