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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 18 0.025
PM3 36 0.042
PM6 24 0.126
composite G2 28 0.025
G3 32 0.030
G3B3 27 0.028
G3MP2 11 0.009
G4 25 0.020
CBS-Q 32 0.030

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 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 cc-pV(Q+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ cc-pCVQZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ Sadlej_pVTZ
hartree fock HF 32 0.019 32 0.023 32 0.022 32 0.025 60 0.041 32 0.022 32 0.021 32 0.020 32 0.020 33 0.021 26 0.023 26 0.115 21 0.026 32 0.018 33 0.020 24 0.011 32 0.018 33 0.020 16 0.013 10 0.005 23 0.011 2 0.009 12 0.012 10 0.004 10 0.012 1 0.011 2 0.014 2 0.004 2 0.006 2 0.008
ROHF   4 0.019 4 0.019 3 0.022 5 0.023 4 0.017 4 0.018 4 0.014 3 0.014   2 0.020 3 0.011 2 0.019 4 0.009 4 0.013 3 0.016 3 0.007 3 0.014 3 0.017 1 0.003 1 0.018   1 0.018 1 0.002 1 0.018 1 0.012        
density functional LSDA 16 0.032 20 0.049 20 0.026 16 0.052 21 0.028 25 0.027 25 0.027 21 0.029 25 0.027 25 0.025 2 0.011 8 0.024 2 0.011 25 0.034 25 0.025 1 0.013 23 0.033 13 0.022 1 0.013 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 0.029 2 0.019  
BLYP 32 0.044 32 0.054 32 0.029 32 0.060 43 0.032 32 0.029 32 0.029 32 0.032 32 0.028 33 0.026 2 0.011 12 0.028 2 0.012 32 0.037 33 0.025   26 0.034 13 0.022   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 0.032 2 0.019  
B1B95 31 0.027 4 0.043 31 0.019 31 0.040 33 0.018 31 0.019 32 0.018 31 0.019 31 0.018 32 0.018 1 0.002 12 0.013 2 0.007 31 0.023 32 0.018 3 0.004 29 0.022 19 0.010 3 0.004 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 0.015 2 0.004  
B3LYP 32 0.032 32 0.042 32 0.021 32 0.046 33 0.022 32 0.020 32 0.020 32 0.023 18 0.017 31 0.019 26 0.019 26 0.116 21 0.021 32 0.027 33 0.019 16 0.007 32 0.026 33 0.019 16 0.007 10 0.018 23 0.011 2 0.006 8 0.006 6 0.022 8 0.007 1 0.005 2 0.005 2 0.021 2 0.009 2 0.023
B3LYPultrafine   12 0.042     31 0.022 12 0.016 21 0.016 12 0.019   2 0.005 2 0.004 12 0.018 2 0.005 12 0.026 23 0.021   12 0.024 25 0.020   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 0.021 2 0.009  
B3PW91 18 0.030 32 0.040 32 0.020 32 0.043 32 0.020 32 0.019 32 0.019 32 0.022 18 0.016 32 0.019 2 0.004 12 0.017 2 0.005 32 0.025 32 0.019   26 0.025 12 0.012   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 0.020 2 0.009  
mPW1PW91 18 0.026 32 0.038 18 0.014 32 0.040 32 0.019 31 0.019 32 0.018 32 0.020 32 0.019 32 0.018 2 0.006 12 0.015 2 0.006 32 0.024 32 0.018   30 0.024 12 0.011   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 0.017 2 0.007  
M06-2X 12 0.019 12 0.034 21 0.021 12 0.039 27 0.113 12 0.011 12 0.011 12 0.013 12 0.011 17 0.010 2 0.010 12 0.012 2 0.011 12 0.019 17 0.010   12 0.018 17 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 0.014 2 0.002  
PBEPBE 18 0.042 32 0.052 14 0.025 14 0.057 35 0.031 32 0.027 32 0.027 32 0.030 32 0.027 33 0.025 26 0.023 12 0.027 21 0.024 31 0.035 33 0.025 3 0.013 12 0.033 27 0.025 3 0.012 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 0.030 2 0.019 2 0.032
PBEPBEultrafine   12 0.054     41 0.030 12 0.025 14 0.024 12 0.030   2 0.013 2 0.010 12 0.027 2 0.011 12 0.035 12 0.023   12 0.033 12 0.022   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 0.030 2 0.019  
PBE1PBE 12 0.025   12 0.014 12 0.042 26 0.020 12 0.015 12 0.013 12 0.017 12 0.014 12 0.011 2 0.005 12 0.016 2 0.005 12 0.022 12 0.012   12 0.021 12 0.012   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 0.018 2 0.008  
HSEh1PBE 12 0.025 20 0.136 12 0.014 12 0.043 28 0.111 12 0.013 25 0.117 12 0.017 12 0.014 12 0.012 2 0.005 12 0.016 2 0.005 12 0.023 20 0.131   12 0.022 12 0.012   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 0.019 2 0.008  
TPSSh 5 0.030 12 0.040 12 0.015 12 0.043 25 0.021 12 0.013 25 0.020 12 0.018 5 0.011 17 0.022 2 0.005 12 0.017 2 0.006 12 0.024 25 0.020 5 0.008 12 0.023 12 0.013 5 0.008 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 0.020 2 0.009  
wB97X-D 7 0.023 7 0.032 21 0.021 7 0.035 21 0.021 7 0.009 21 0.021 7 0.011 21 0.021 7 0.006 2 0.007 21 0.022 2 0.007 21 0.021 21 0.021 7 0.005 7 0.016 21 0.021 7 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 0.017 2 0.005  
B97D3 5 0.042 21 0.043 5 0.018 5 0.049 21 0.025 5 0.016 21 0.024 5 0.020 21 0.024 5 0.013 21 0.021 5 0.017 2 0.006 5 0.026 21 0.022 5 0.011 5 0.024 21 0.022 5 0.011 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 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 cc-pV(Q+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ cc-pCVQZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ Sadlej_pVTZ
Moller Plesset perturbation MP2 18 0.019 32 0.039 32 0.018 32 0.043 52 0.020 32 0.019 58 0.036 39 0.021 32 0.018 28 0.007 2 0.012 26 0.115 21 0.022 32 0.020 40 0.016 13 0.007 32 0.021 28 0.007 13 0.007 10 0.006 18 0.007 2 0.003 10 0.004 10 0.011 10 0.005 1 0.006 2 0.004 2 0.014 2 0.001 4 0.022
MP2=FULL 18 0.021 32 0.039 14 0.010 14 0.043 40 0.017 32 0.020 32 0.019 32 0.018 18 0.009 19 0.008 2 0.013 12 0.009 2 0.016 30 0.020 23 0.008 11 0.009 18 0.014 20 0.008 11 0.009 10 0.005 18 0.008 2 0.006 10 0.009 10 0.010 10 0.007 1 0.008 2 0.006 2 0.012 2 0.004 2 0.023
ROMP2 3 0.017   3 0.012 3 0.040 3 0.013 3 0.015 3 0.015 3 0.011 3 0.012 3 0.010 2 0.013 3 0.008 2 0.014 3 0.011 3 0.009   3 0.010     1 0.005 1 0.005   1 0.005 1 0.009 1 0.005 1 0.006        
MP3         32 0.019   25 0.021       2 0.009 12 0.009 2 0.011 12 0.017 12 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 0.016 2 0.003  
MP3=FULL   7 0.040 7 0.008 7 0.045 25 0.020 7 0.010 24 0.022 7 0.011 7 0.007 7 0.006 2 0.010 12 0.009 2 0.013 12 0.016 12 0.007   7 0.014 7 0.007   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 0.015 2 0.002  
MP4   17 0.046     24 0.016     12 0.015 14 0.009   2 0.008 12 0.011 2 0.009 12 0.020 19 0.008   12 0.022 8 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 0.019 2 0.005  
MP4=FULL   12 0.047     12 0.016       12 0.009   2 0.008   2 0.010 12 0.018 8 0.005   12 0.020 8 0.005   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 0.017 2 0.001  
B2PLYP 12 0.024 12 0.038 12 0.011 12 0.044 33 0.102 12 0.010 16 0.011 12 0.015 12 0.011 16 0.011 2 0.008 12 0.013 2 0.008 12 0.020 32 0.018   12 0.020 16 0.011   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 0.017 2 0.005  
B2PLYP=FULL 12 0.023 16 0.039 12 0.011 12 0.044 16 0.015 12 0.010 16 0.011 12 0.015 12 0.011 12 0.009 2 0.008 12 0.013 2 0.009 12 0.020 12 0.009   12 0.020 12 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 0.016 2 0.004  
B2PLYP=FULLultrafine 7 0.022 7 0.035 7 0.009 7 0.040 18 0.054 7 0.007 7 0.007 7 0.011 7 0.007 7 0.006 2 0.008 7 0.009 2 0.009 7 0.016 7 0.006   7 0.016 7 0.006   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 0.016 2 0.004  
Configuration interaction CID   14 0.041 14 0.009 14 0.046 32 0.019     20 0.011     2 0.010   2 0.012 2 0.013 8 0.004         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 0.014 2 0.000  
CISD   21 0.043 14 0.009 14 0.048 31 0.019 6 0.008   14 0.012     2 0.010   2 0.011 2 0.014 8 0.004         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 0.015 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 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 cc-pV(Q+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ cc-pCVQZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ Sadlej_pVTZ
Quadratic configuration interaction QCISD   28 0.047 17 0.033 14 0.054 40 0.491 17 0.008 26 0.008 32 0.022 24 0.008 19 0.010 2 0.009 12 0.011 2 0.010 28 0.020 27 0.008   12 0.021 17 0.010   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 0.018 2 0.004  
QCISD(T)         24 0.017 6 0.001 6 0.001 14 0.017     2 0.007 12 0.012 2 0.008 17 0.020 13 0.006   14 0.022 10 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 0.020 2 0.006  
QCISD(T)=FULL         12 0.017   12 0.008       2 0.007   2 0.009 12 0.020 8 0.005 8 0.005 12 0.022 8 0.005 8 0.005 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 0.018 2 0.002  
QCISD(TQ)         8 0.014   8 0.006       2 0.007   2 0.007 8 0.018 8 0.006 5 0.005 8 0.020 5 0.006 5 0.005   1 0.002   1 0.003   1 0.002          
QCISD(TQ)=FULL         8 0.014   8 0.006       2 0.007   2 0.009 8 0.017 7 0.004 5 0.004 8 0.018 5 0.005 3 0.005   1 0.002   1 0.003   1 0.000          
Coupled Cluster CCD   17 0.046 14 0.012 14 0.052 40 0.019 17 0.008 17 0.008 20 0.016 14 0.008 15 0.008 2 0.009 12 0.010 2 0.010 24 0.019 18 0.007   16 0.019 17 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 0.017 2 0.004  
CCSD         31 0.016 7 0.007 7 0.006 13 0.014 1 0.012 17 0.010 2 0.009 12 0.011 2 0.010 15 0.019 23 0.008 6 0.006 10 0.022 19 0.010 8 0.005 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 0.018 2 0.004  
CCSD=FULL         17 0.017         17 0.009 2 0.009 12 0.011 2 0.012 12 0.018 17 0.008 8 0.005 12 0.019 17 0.008 8 0.005 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 0.016 2 0.000  
CCSD(T)   2 0.046     22 0.017 18 0.007 11 0.005 14 0.017 7 0.006 5 0.007 4 0.005 12 0.012 2 0.008 19 0.020 15 0.006 9 0.005 18 0.022 14 0.006 9 0.005 10 0.012 13 0.004 2 0.002 12 0.004 10 0.016 10 0.003 1 0.000 2 0.001 2 0.020 2 0.006  
CCSD(T)=FULL         19 0.016           2 0.007 12 0.012 2 0.009 15 0.019 13 0.004 9 0.004 17 0.020 13 0.004 9 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 0.018 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 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 cc-pV(Q+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ cc-pCVQZ aug-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 2 0.004 2 0.006   2 0.008 32 0.030 32 0.018 32 0.034 32 0.018 32 0.024 32 0.023
density functional LSDA 2 0.029 2 0.019                
BLYP 2 0.032 2 0.019                
B1B95 2 0.015 2 0.004     24 0.054 14 0.029        
B3LYP 2 0.021 2 0.009   2 0.023 32 0.057 32 0.030 32 0.059 32 0.028 32 0.047 32 0.042
B3LYPultrafine 2 0.021 2 0.009                
B3PW91 2 0.020 2 0.009                
mPW1PW91 2 0.017 2 0.007                
M06-2X 2 0.014 2 0.002                
PBEPBE 2 0.030 2 0.019   2 0.032            
PBEPBEultrafine 2 0.030 2 0.019                
PBE1PBE 2 0.018 2 0.008                
HSEh1PBE 2 0.019 2 0.008                
TPSSh 2 0.020 2 0.009                
wB97X-D 2 0.017 2 0.005     7 0.047 7 0.020 7 0.051 7 0.020 7 0.039 7 0.032
Moller Plesset perturbation MP2 2 0.014 2 0.001   4 0.022 29 0.052 32 0.023 32 0.054 32 0.022 32 0.040 32 0.038
MP2=FULL 2 0.012 2 0.004   2 0.023            
MP3 2 0.016 2 0.003                
MP3=FULL 2 0.015 2 0.002                
MP4 2 0.019 2 0.005                
MP4=FULL 2 0.017 2 0.001                
B2PLYP 2 0.017 2 0.005                
B2PLYP=FULL 2 0.016 2 0.004                
B2PLYP=FULLultrafine 2 0.016 2 0.004                
Configuration interaction CID 2 0.014 2 0.000                
CISD 2 0.015 2 0.001                
Quadratic configuration interaction QCISD 2 0.018 2 0.004                
QCISD(T) 2 0.020 2 0.006                
QCISD(T)=FULL 2 0.018 2 0.002                
Coupled Cluster CCD 2 0.017 2 0.004                
CCSD 2 0.018 2 0.004                
CCSD=FULL 2 0.016 2 0.000                
CCSD(T) 2 0.020 2 0.006                
CCSD(T)=FULL 2 0.018 2 0.002                
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.