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Comparison of experiment and theory for rSiH

Species with coordinate rSiH
Species Name
CH3SiH3 methyl silane
SiH2(CH3)2 dimethylsilane
Si2H6 disilane
SiH2Cl2 dichlorosilane
SiH4 Silane
SiHCl3 Trichlorosilane
SiH3Cl chlorosilane
SiH3F monofluorosilane
SiH3 Silyl radical
SiH Silylidyne
SiH2 silicon dihydride
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 16 0.036
PM3 44 0.016
PM6 38 0.021
composite G2 42 0.013
G3 44 0.013
G3B3 44 0.014
G3MP2 7 0.011
G4 39 0.012
CBS-Q 42 0.012

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 aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ
hartree fock HF 41 0.057 44 0.015 44 0.013 44 0.019 89 0.010 44 0.012 44 0.012 44 0.013 44 0.012 44 0.012 37 0.009 38 0.015 44 0.013 44 0.012 41 0.013 44 0.014 44 0.012 39 0.012 42 0.013 11 0.019 10 0.006 15 0.009 3 0.008
ROHF   12 0.022 12 0.019 8 0.026 12 0.018 12 0.018 12 0.019 12 0.019 8 0.022     8 0.021 12 0.020 12 0.018 8 0.022 8 0.021 8 0.021 8 0.022 7 0.024 7 0.024   3 0.009 3 0.009
density functional LSDA 44 0.027 44 0.033 44 0.022 44 0.041 44 0.023 44 0.023 44 0.022 44 0.021 44 0.021 44 0.020   14 0.022 44 0.032 44 0.020   44 0.029 16 0.019   11 0.018 11 0.018   7 0.018 3 0.025
SVWN   43 0.035     37 0.022 14 0.022 38 0.021 14 0.021 14 0.021 14 0.019   32 0.023 14 0.030 14 0.019   14 0.028 14 0.019   11 0.018 11 0.018   7 0.018 3 0.025
BLYP 41 0.023 44 0.034 42 0.020 42 0.039 69 0.022 44 0.021 42 0.020 42 0.019 44 0.019 44 0.018   14 0.021 44 0.030 42 0.017   37 0.027 10 0.017   11 0.017 11 0.017   7 0.017 3 0.024
B1B95 44 0.034 44 0.021 44 0.012 44 0.027 44 0.012 44 0.012 44 0.012 44 0.012 44 0.012 44 0.011   14 0.015 44 0.019 44 0.011   44 0.017 28 0.010   13 0.015 11 0.016   7 0.009 3 0.013
B3LYP 44 0.033 44 0.024 44 0.013 42 0.029 44 0.014 44 0.013 44 0.013 42 0.012 16 0.014 44 0.012 37 0.008 38 0.014 42 0.021 44 0.012 39 0.011 42 0.019 44 0.012 39 0.011 42 0.011 11 0.015 10 0.017 15 0.008 3 0.015
B3LYPultrafine   10 0.024     44 0.014 10 0.013 14 0.012 10 0.012       14 0.016 14 0.021 32 0.013   14 0.019 36 0.011   9 0.009 9 0.009   7 0.010 3 0.015
B3PW91 16 0.039 44 0.026 42 0.015 42 0.029 44 0.015 44 0.014 42 0.014 42 0.014 16 0.015 44 0.013   14 0.017 42 0.022 42 0.014   37 0.021 16 0.008   11 0.016 11 0.016   9 0.011 3 0.018
mPW1PW91 19 0.041 44 0.024 18 0.014 44 0.028 44 0.013 44 0.013 44 0.013 44 0.013 44 0.013 44 0.012   14 0.016 44 0.020 44 0.013   42 0.020 14 0.015   11 0.016 11 0.016   7 0.011 3 0.016
M06-2X 14 0.045 14 0.019 37 0.012 14 0.024 43 0.013 14 0.015 14 0.015 14 0.016 14 0.015 23 0.012   14 0.015 14 0.016 23 0.012   14 0.016 23 0.012   13 0.017 11 0.018   9 0.009 3 0.008
PBEPBE 16 0.029 44 0.037 16 0.023 16 0.042 44 0.025 44 0.024 44 0.024 44 0.024 44 0.023 44 0.022 37 0.019 14 0.025 43 0.034 44 0.023   16 0.030 44 0.022   15 0.020 11 0.020   9 0.019 3 0.028
PBEPBEultrafine   10 0.036     64 0.026 10 0.023 10 0.023 10 0.023       14 0.025 14 0.032 14 0.022   14 0.030 14 0.021   9 0.021 9 0.021   7 0.021 3 0.028
PBE1PBE 14 0.037 14 0.016 14 0.016 14 0.031 38 0.015 14 0.016 14 0.016 14 0.016 14 0.016 14 0.015   14 0.017 14 0.022 14 0.016   14 0.021 14 0.016   11 0.016 11 0.016   7 0.013 3 0.019
HSEh1PBE 14 0.037 37 0.026 14 0.016 14 0.032 46 0.016 14 0.016 38 0.015 14 0.016 14 0.016 14 0.015   14 0.017 14 0.022 37 0.015   14 0.021 14 0.015   11 0.016 11 0.016   7 0.012 3 0.018
TPSSh 2 0.034 14 0.023 14 0.014 14 0.027 36 0.010 14 0.014 36 0.011 14 0.014 2 0.008 32 0.010   14 0.015 14 0.018 36 0.011 2 0.010 14 0.018 14 0.014 2 0.010 11 0.015 11 0.015   7 0.010 3 0.016
wB97X-D 6 0.039 6 0.011 32 0.012 6 0.014 32 0.011 6 0.005 32 0.011 6 0.006 32 0.011 6 0.005   32 0.013 32 0.011 32 0.010 6 0.006 6 0.010 32 0.010 6 0.006 4 0.001 4 0.041   4 0.000  
B97D3   32 0.031     32 0.020       32 0.018               32 0.016            
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 aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ
Moller Plesset perturbation MP2 16 0.051 44 0.024 44 0.011 44 0.031 83 0.011 44 0.012 84 0.010 68 0.011 44 0.012 46 0.011   43 0.013 44 0.014 56 0.010 15 0.016 41 0.015 53 0.009 15 0.016 41 0.012 11 0.018 10 0.007 15 0.008 3 0.008
MP2=FULL 16 0.051 44 0.024 18 0.014 18 0.029 58 0.010 44 0.012 44 0.013 44 0.011 16 0.017 25 0.014   14 0.016 44 0.013 28 0.013 15 0.025 20 0.015 23 0.014 14 0.027 41 0.014 11 0.021 10 0.007 15 0.010 3 0.004
ROMP2 6 0.049 6 0.022 6 0.022 6 0.034 6 0.022 6 0.025 6 0.025 6 0.023 6 0.025 6 0.024   6 0.023 6 0.022 6 0.023   6 0.022     5 0.026 5 0.026   3 0.008 3 0.008
MP3         44 0.014   39 0.009         14 0.016 14 0.016 14 0.015         11 0.017 11 0.017   7 0.007 3 0.010
MP3=FULL   6 0.019 6 0.005 6 0.026 39 0.014 6 0.011 39 0.012 6 0.006 6 0.012 6 0.011   14 0.016 14 0.016 14 0.016   6 0.006 6 0.009   11 0.019 11 0.019   7 0.006 3 0.007
MP4   28 0.033     42 0.016     30 0.012 14 0.016     14 0.015 14 0.017 24 0.013   14 0.018 14 0.014   11 0.016 11 0.016   7 0.008 3 0.012
MP4=FULL   14 0.032     14 0.016       14 0.017       14 0.016 14 0.015   14 0.016 14 0.015   11 0.017 11 0.018   7 0.007 3 0.009
B2PLYP 10 0.035 10 0.021 10 0.009 10 0.028 47 0.010 10 0.009 10 0.009 10 0.010 10 0.009 19 0.006   10 0.010 10 0.016 43 0.007   10 0.015 19 0.006   9 0.009 7 0.007   9 0.009 3 0.011
B2PLYP=FULL 10 0.035 10 0.021 10 0.009 10 0.028 10 0.010 10 0.009 10 0.009 10 0.010 10 0.009 10 0.008   10 0.010 10 0.016 10 0.009   10 0.014 10 0.009   7 0.007 7 0.007   7 0.007 3 0.010
B2PLYP=FULLultrafine 6 0.041 6 0.012 6 0.005 6 0.017 24 0.011 6 0.007 6 0.007 6 0.007 6 0.008 6 0.007   6 0.006 6 0.008 6 0.007   6 0.007 6 0.007         4 0.004  
Configuration interaction CID   16 0.030 18 0.014 18 0.036 42 0.014     41 0.012           15 0.006         11 0.017 11 0.016   7 0.007 3 0.010
CISD   26 0.033 18 0.014 18 0.036 42 0.014     18 0.015           15 0.006         11 0.016 11 0.016   7 0.007 3 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(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ
Quadratic configuration interaction QCISD 2 0.033 44 0.033 26 0.037 18 0.040 55 0.016 28 0.012 36 0.011 42 0.014 44 0.011 25 0.011   14 0.015 41 0.016 35 0.010   14 0.018 23 0.011   15 0.014 11 0.016   9 0.009 3 0.013
QCISD(T)   2 0.005     39 0.018 19 0.013 19 0.013 36 0.015       14 0.015 24 0.018 24 0.013   14 0.019 14 0.014   11 0.016 11 0.015   7 0.009 3 0.014
QCISD(T)=FULL         10 0.016   10 0.009           10 0.016 10 0.009 8 0.009 10 0.016 10 0.009 8 0.010 7 0.007 7 0.006   7 0.007 3 0.011
QCISD(TQ)         8 0.018   8 0.006           8 0.019 8 0.011 8 0.008 8 0.021 8 0.011 4 0.012          
QCISD(TQ)=FULL         8 0.018   8 0.006           8 0.018 8 0.008 7 0.009 8 0.018 8 0.008   3 0.009        
Coupled Cluster CCD 2 0.033 28 0.034 18 0.014 18 0.039 56 0.015 28 0.012 24 0.013 41 0.014 16 0.015 16 0.015   14 0.015 41 0.016 24 0.012   14 0.018 14 0.015   11 0.016 11 0.016 10 0.010 13 0.006 3 0.012
CCSD   2 0.006     53 0.016 19 0.013 19 0.013 34 0.014   19 0.006   14 0.015 24 0.017 33 0.011 12 0.015 14 0.018 23 0.011 12 0.015 13 0.015 11 0.016   9 0.009 3 0.012
CCSD=FULL         23 0.015         19 0.007   14 0.015 14 0.017 23 0.012 12 0.021 14 0.016 23 0.012 12 0.022 13 0.017 11 0.017   9 0.010 3 0.009
CCSD(T)   3 0.032     44 0.017 35 0.011 19 0.013 36 0.015 1 0.004   2 0.006 14 0.015 24 0.018 30 0.013 12 0.015 14 0.019 14 0.014 12 0.015 19 0.013 11 0.015 10 0.012 13 0.007 3 0.014
CCSD(T)=FULL         19 0.016             14 0.015 19 0.016 19 0.012 12 0.020 14 0.017 14 0.015 12 0.021 11 0.016 11 0.017 10 0.012 13 0.006 3 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(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-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 44 0.025 44 0.014 44 0.021 44 0.015 44 0.013 44 0.014
density functional B1B95 36 0.039 30 0.025 2 0.033 2 0.024 2 0.010 2 0.015
B3LYP 42 0.035 42 0.023 42 0.035 42 0.024 42 0.014 42 0.020
wB97X-D 6 0.024 6 0.017 6 0.023 6 0.018 6 0.006 6 0.008
Moller Plesset perturbation MP2 44 0.040 44 0.022 44 0.035 44 0.021 44 0.014 44 0.020
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.