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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
SiH3Br bromosilane
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 27 0.036
PM3 55 0.015
PM6 48 0.019
composite G2 53 0.012
G3 55 0.012
G3B3 55 0.014
G3MP2 11 0.011
G4 49 0.012
CBS-Q 53 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 Def2TZVPP 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 52 0.053 55 0.013 55 0.013 55 0.018 102 0.010 55 0.011 55 0.012 55 0.013 55 0.011 55 0.011 40 0.009 48 0.013 39 0.011 55 0.012 55 0.011 49 0.012 55 0.012 55 0.011 47 0.011 48 0.012 11 0.019 10 0.006 15 0.009 3 0.008
ROHF 6 0.024 18 0.018 18 0.016 14 0.021 18 0.015 18 0.015 18 0.016 18 0.016 14 0.017 6 0.004 3 0.004 11 0.018 3 0.005 18 0.016 18 0.015 14 0.017 14 0.016 14 0.016 14 0.017 7 0.024 7 0.024   3 0.009 3 0.009
density functional LSDA 55 0.026 52 0.034 55 0.023 55 0.042 55 0.024 55 0.024 55 0.023 55 0.022 55 0.022 55 0.021 3 0.024 21 0.023 3 0.024 55 0.033 55 0.021 8 0.025 55 0.031 27 0.022 8 0.025 11 0.018 11 0.018   7 0.018 3 0.025
BLYP 52 0.022 55 0.034 53 0.020 53 0.040 80 0.022 55 0.021 53 0.020 53 0.019 55 0.019 55 0.019 3 0.016 21 0.021 3 0.016 55 0.030 53 0.018   44 0.028 17 0.017   11 0.017 11 0.017   7 0.017 3 0.024
B1B95 55 0.032   55 0.011 55 0.027 55 0.011 55 0.012 55 0.011 55 0.011 55 0.011 55 0.011   21 0.013 3 0.006 55 0.019 55 0.010 8 0.006 49 0.017 39 0.010 8 0.006 13 0.015 11 0.016   7 0.009 3 0.013
B3LYP 55 0.030 55 0.024 55 0.012 53 0.029 55 0.014 55 0.013 55 0.013 53 0.012 27 0.013 55 0.012 40 0.008 48 0.014 39 0.009 53 0.021 55 0.011 47 0.010 53 0.019 55 0.011 47 0.010 48 0.010 11 0.015 10 0.017 15 0.008 3 0.015
B3LYPultrafine   17 0.023     55 0.014 17 0.012 21 0.011 17 0.010   3 0.010 3 0.007 21 0.014 3 0.007 21 0.020 39 0.012   21 0.019 46 0.011   9 0.009 9 0.009   7 0.010 3 0.015
B3PW91 27 0.032 55 0.026 53 0.014 53 0.030 55 0.014 55 0.014 53 0.014 53 0.014 27 0.014 55 0.013 3 0.011 21 0.016 3 0.011 53 0.022 53 0.013   44 0.021 23 0.009   11 0.016 11 0.016   9 0.011 3 0.018
mPW1PW91 30 0.034 55 0.024 29 0.012 55 0.029 55 0.013 55 0.013 55 0.012 55 0.012 55 0.013 55 0.012 3 0.009 21 0.015 3 0.009 55 0.020 55 0.012   49 0.019 21 0.013   11 0.016 11 0.016   7 0.011 3 0.016
M06-2X 21 0.041 21 0.017 44 0.012 21 0.023 53 0.012 21 0.013 21 0.013 21 0.013 21 0.013 30 0.011 3 0.002 21 0.013 3 0.002 21 0.015 30 0.011   21 0.015 30 0.011   13 0.017 11 0.018   9 0.009 3 0.008
PBEPBE 27 0.025 55 0.037 27 0.023 27 0.043 55 0.025 55 0.025 55 0.024 55 0.023 55 0.023 55 0.023 40 0.020 21 0.025 39 0.019 54 0.034 55 0.023 8 0.023 23 0.031 51 0.022 8 0.023 15 0.020 11 0.020   9 0.019 3 0.028
PBEPBEultrafine   17 0.036     71 0.026 17 0.023 17 0.023 17 0.022   3 0.025 3 0.023 21 0.025 3 0.023 21 0.032 21 0.022   21 0.031 21 0.022   9 0.021 9 0.021   7 0.021 3 0.028
PBE1PBE 21 0.033   21 0.014 21 0.031 48 0.015 21 0.015 21 0.014 21 0.014 21 0.015 21 0.014 3 0.012 21 0.016 3 0.012 21 0.022 21 0.014   21 0.021 21 0.015   11 0.016 11 0.016   7 0.013 3 0.019
HSEh1PBE 21 0.033 44 0.026 21 0.014 21 0.031 57 0.015 21 0.015 48 0.014 21 0.014 21 0.015 21 0.014 3 0.011 21 0.016 3 0.011 21 0.022 44 0.015   21 0.021 21 0.014   11 0.016 11 0.016   7 0.012 3 0.018
TPSSh 9 0.027 21 0.021 21 0.011 21 0.026 46 0.009 21 0.012 46 0.010 21 0.012 9 0.008 39 0.009 3 0.007 21 0.013 3 0.007 21 0.017 46 0.011 6 0.008 21 0.017 21 0.012 6 0.008 11 0.015 11 0.015   7 0.010 3 0.016
wB97X-D 13 0.033 13 0.014 39 0.011 13 0.019 39 0.010 13 0.006 39 0.010 13 0.006 39 0.010 13 0.006 3 0.005 39 0.012 3 0.005 39 0.011 39 0.010 10 0.006 13 0.013 39 0.010 10 0.006 4 0.001 4 0.041   4 0.000  
B97D3 6 0.020 39 0.031 6 0.014 6 0.029 39 0.020 6 0.014 39 0.018 6 0.013 39 0.017 6 0.012 39 0.014 6 0.016 3 0.015 6 0.023 39 0.016 3 0.014 6 0.022 39 0.017 3 0.013          
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(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ
Moller Plesset perturbation MP2 27 0.042 55 0.023 55 0.010 55 0.030 94 0.010 55 0.011 95 0.010 79 0.010 55 0.011 57 0.010 3 0.000 53 0.012 39 0.010 55 0.013 67 0.009 23 0.013 52 0.014 64 0.009 23 0.013 44 0.011 11 0.018 10 0.007 15 0.008 3 0.008
MP2=FULL 27 0.042 55 0.023 29 0.011 29 0.029 69 0.010 55 0.011 55 0.012 55 0.010 27 0.014 36 0.012 3 0.003 21 0.014 3 0.004 55 0.013 39 0.011 23 0.021 27 0.014 33 0.012 22 0.023 44 0.014 11 0.021 10 0.007 15 0.010 3 0.004
ROMP2 12 0.036   12 0.016 12 0.030 12 0.016 12 0.018 12 0.018 12 0.016 12 0.018 12 0.017 3 0.000 9 0.019 3 0.002 12 0.017 12 0.016 6 0.001 12 0.018 6 0.002 6 0.001 5 0.026 5 0.026   3 0.008 3 0.008
MP3         55 0.013   49 0.009       3 0.002 21 0.013 3 0.001 21 0.014 21 0.013         11 0.017 11 0.017   7 0.007 3 0.010
MP3=FULL   13 0.021 13 0.005 13 0.030 49 0.013 13 0.010 49 0.012 13 0.006 13 0.011 13 0.009 3 0.000 21 0.013 3 0.002 21 0.014 21 0.014   13 0.008 13 0.008   11 0.019 11 0.019   7 0.006 3 0.007
MP4   36 0.033     50 0.015     30 0.012 22 0.013   3 0.004 18 0.013 3 0.003 18 0.016 29 0.012   18 0.018 18 0.013   11 0.016 11 0.016   7 0.008 3 0.012
MP4=FULL   21 0.030     21 0.014       21 0.014   3 0.002   3 0.000 21 0.015 21 0.013   21 0.015 21 0.013   11 0.017 11 0.018   7 0.007 3 0.009
B2PLYP 17 0.032 17 0.020 17 0.007 17 0.027 57 0.010 17 0.008 17 0.008 17 0.008 17 0.008 26 0.006 3 0.003 17 0.009 3 0.002 17 0.015 53 0.006   17 0.015 26 0.006   9 0.009 7 0.007   9 0.009 3 0.011
B2PLYP=FULL 17 0.032 17 0.020 17 0.007 17 0.027 17 0.009 17 0.008 17 0.008 17 0.008 17 0.008 17 0.007 3 0.002 17 0.008 3 0.001 17 0.015 17 0.008   17 0.014 17 0.008   7 0.007 7 0.007   7 0.007 3 0.010
B2PLYP=FULLultrafine 13 0.034 13 0.015 13 0.005 13 0.022 31 0.010 13 0.006 13 0.006 13 0.006 13 0.007 13 0.007 3 0.002 13 0.006 3 0.001 13 0.011 13 0.006   13 0.011 13 0.006         4 0.004  
Configuration interaction CID   27 0.029 29 0.011 29 0.036 53 0.013     52 0.012     3 0.002   3 0.000 3 0.013 18 0.005         11 0.017 11 0.016   7 0.007 3 0.010
CISD   37 0.032 29 0.011 29 0.037 53 0.013     29 0.013     3 0.002   3 0.001 3 0.013 18 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 Def2TZVPP 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 55 0.033 37 0.032 29 0.040 66 0.015 39 0.011 47 0.010 53 0.013 55 0.010 36 0.010 3 0.004 21 0.012 3 0.003 52 0.016 46 0.009   21 0.017 30 0.010   15 0.014 11 0.016   9 0.009 3 0.013
QCISD(T)   2 0.005     50 0.017 19 0.013 19 0.013 43 0.014     3 0.006 21 0.012 3 0.004 35 0.017 35 0.011   25 0.018 25 0.012   11 0.016 11 0.015   7 0.009 3 0.014
QCISD(T)=FULL         17 0.014   17 0.008       3 0.003   3 0.002 17 0.015 17 0.008 12 0.008 17 0.014 17 0.007 12 0.010 7 0.007 7 0.006   7 0.007 3 0.011
QCISD(TQ)         12 0.017   12 0.005       3 0.006   3 0.004 12 0.018 12 0.010 12 0.007 12 0.021 12 0.010 8 0.009          
QCISD(TQ)=FULL         12 0.017   12 0.005       3 0.004   3 0.002 12 0.018 12 0.007 11 0.008 12 0.017 12 0.007 1 0.010 3 0.009        
Coupled Cluster CCD 2 0.033 39 0.033 29 0.012 29 0.040 67 0.014 39 0.011 35 0.012 52 0.013 27 0.012 27 0.012 3 0.004 21 0.013 3 0.002 52 0.015 35 0.011   25 0.017 25 0.012   11 0.016 11 0.016 10 0.010 13 0.006 3 0.012
CCSD   2 0.006     64 0.015 19 0.013 19 0.013 34 0.014   26 0.006 3 0.004 21 0.012 3 0.003 31 0.016 40 0.010 16 0.013 21 0.017 30 0.010 16 0.013 13 0.015 11 0.016   9 0.009 3 0.012
CCSD=FULL         30 0.014         26 0.007 3 0.002 21 0.013 3 0.000 21 0.015 30 0.011 16 0.019 21 0.015 30 0.011 16 0.020 13 0.017 11 0.017   9 0.010 3 0.009
CCSD(T)   3 0.032     51 0.016 42 0.010 25 0.012 43 0.014 7 0.006 6 0.006 5 0.006 21 0.012 3 0.004 35 0.017 41 0.012 19 0.012 25 0.018 25 0.012 16 0.013 23 0.012 11 0.015 10 0.012 13 0.007 3 0.014
CCSD(T)=FULL         27 0.014           3 0.003 21 0.012 3 0.002 26 0.015 26 0.011 19 0.016 21 0.016 21 0.012 16 0.019 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 Def2TZVPP 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)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         55 0.025 52 0.014 55 0.021 52 0.014 55 0.013 55 0.012
density functional B1B95         36 0.039 30 0.025 2 0.033 2 0.024 2 0.010 2 0.015
B3LYP         53 0.037 50 0.023 53 0.036 50 0.025 53 0.014 53 0.020
wB97X-D         13 0.032 10 0.021 13 0.031 10 0.023 13 0.010 13 0.010
Moller Plesset perturbation MP2         55 0.040 52 0.022 55 0.035 52 0.021 55 0.014 55 0.019
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.