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Comparison of experiment and theory for aHCSi

Species with coordinate aHCSi
Species Name
Si(CH3)4 tetramethylsilane
CH3SiH3 methyl silane
SiH2(CH3)2 dimethylsilane
The small subscript is the number of angles with completed calculations.
Click on an entry for a histogram of the difference distribution.
rms differences (calculated - experiment) in degrees
Methods with predefined basis sets

rms differences (calculated - experiment) in degrees
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
hartree fock HF 1.721 1.421 1.621 1.421 1.721 1.621 1.621 1.821 1.621 1.621 1.815 1.521 1.821 1.521 1.521 0.03 1.621 1.521 0.03 1.521
density functional LSDA 0.19 0.59 0.39 0.49 0.29 0.29 0.29 0.49 0.29 0.29       0.39 0.29   0.39 0.36    
BLYP 1.621 1.221 1.521 1.321 1.821 1.721 1.621 1.821 1.621 1.721       1.521 1.621   0.13      
B1B95 0.39   0.29 0.39 0.19 0.19 1.521 0.39 0.19 0.19       0.29 0.19   0.19 0.19    
B3LYP 1.621 1.221 1.521 1.321 1.621 1.621 1.621 1.821 1.718 1.621 0.03 1.521 1.821 1.521 1.521 0.03 1.621 1.521 0.03 1.621
B3LYPultrafine         1.721                         1.621    
B3PW91 1.718 1.221 1.421 1.221 1.621 1.621 1.521 1.821 1.718 1.621       1.521 1.521   0.03 0.16    
mPW1PW91 1.718 1.221 1.518 1.221 1.621 1.521 1.521 1.821 1.521 1.521       1.421 1.521   0.03      
M06-2X     1.321   1.521         0.26         0.26     0.26    
PBEPBE 1.718 1.221 1.518 1.318 1.621 1.521 1.521 1.721 1.521 1.621 0.03   1.721 1.421 1.521   0.16 0.19    
PBEPBEultrafine         0.19                              
PBE1PBE         1.621                              
HSEh1PBE   1.221     1.621   1.521               1.521          
TPSSh         1.821   1.821     1.821         1.821          
wB97X-D     1.621   1.721   1.621   1.621     1.621   1.621 1.621     1.621    
B97D3   1.621     1.721   1.721   1.721   1.721       1.721     1.521    
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
Moller Plesset perturbation MP2 1.918 1.221 1.421 1.221 1.821 1.621 1.521 1.821 1.521 1.618   1.421 1.621 1.421 1.421   1.521 0.29   1.521
MP2=FULL 1.918 1.221 1.518 1.318 1.621 1.521 1.521 1.721 1.618 1.818       1.521 1.421     0.36   1.421
MP3         0.29   1.821                          
MP3=FULL         1.821   1.721                          
MP4   1.318     1.621     0.43 2.012                      
B2PLYP         1.621         0.16         1.721     0.16    
Configuration interaction CID   1.318 1.618 1.418 1.721     1.821                        
CISD   1.318 1.618 1.418 1.721     1.918                        
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
Quadratic configuration interaction QCISD 0.56 1.221 1.618 1.418 1.721 1.718 1.718 1.821 1.521 1.718       0.29 0.16     0.26    
QCISD(T)         1.915     0.43                        
Coupled Cluster CCD 0.56 1.318 1.518 1.418 1.621 1.718 1.718 1.821 1.718 1.718       0.29 0.26          
CCSD         1.721     0.43   0.16         0.16     0.26    
CCSD=FULL         0.26         0.26         0.16     0.26    
CCSD(T)         1.621 0.13   0.43                        
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

rms differences (calculated - experiment) in degrees
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         1.421 1.621 1.421 1.621 1.521 1.521
density functional B1B95         1.421 1.521 0.26 0.16 0.26 0.26
B3LYP         1.421 1.621 1.421 1.721 1.521 1.521
Moller Plesset perturbation MP2         1.421 1.321 1.321 1.521 1.521 1.521
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.