IV.D.4. (XII.A.2.) |
Comparison of experiment and theory for rSiSi
Species with coordinate rSiSiSpecies | Name |
---|---|
Si2H6 | disilane |
Si2 | Silicon diatomic |
Si2H2 | disilyne |
Click on an entry for a histogram of the difference distribution.
rms differences (calculated - experiment) in Å
semi-empirical | AM1 | 5 0.390 |
---|---|---|
PM3 | 8 0.341 | |
PM6 | 8 0.313 | |
composite | G2 | 8 0.142 |
G3 | 8 0.142 | |
G3B3 | 8 0.119 | |
G3MP2 | 1 0.032 | |
G4 | 7 0.132 | |
CBS-Q | 8 0.142 |
rms differences (calculated - experiment) in Å
rms differences (calculated - experiment) in Å
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 7 0.109 | 8 0.120 | 7 0.114 | 8 0.131 | 7 0.119 | 7 0.120 | 7 0.154 | ||
density functional | BLYP | 5 0.119 | ||||||||
B1B95 | 3 0.097 | 2 0.048 | 5 0.140 | |||||||
B3LYP | 8 0.122 | 8 0.105 | 8 0.121 | 8 0.110 | 7 0.121 | 8 0.118 | 7 0.133 | |||
B3LYPultrafine | 5 0.133 | |||||||||
B3PW91 | 5 0.135 | |||||||||
mPW1PW91 | 5 0.138 | |||||||||
M06-2X | 5 0.141 | |||||||||
PBEPBE | 7 0.129 | |||||||||
PBEPBEultrafine | 5 0.122 | |||||||||
PBE1PBE | 5 0.137 | |||||||||
HSEh1PBE | 5 0.137 | |||||||||
TPSSh | 5 0.134 | |||||||||
wB97X-D | 4 0.121 | 5 0.118 | 4 0.125 | 5 0.128 | 4 0.145 | 4 0.136 | 5 0.146 | |||
B97D3 | 5 0.124 | |||||||||
Moller Plesset perturbation | MP2 | 8 0.134 | 8 0.094 | 8 0.132 | 8 0.104 | 8 0.117 | 8 0.118 | 7 0.129 | ||
MP2=FULL | 5 0.128 | |||||||||
MP3 | 1 0.027 | |||||||||
MP3=FULL | 1 0.019 | |||||||||
MP4 | 1 0.026 | |||||||||
MP4=FULL | 1 0.019 | |||||||||
B2PLYP | 5 0.128 | |||||||||
B2PLYP=FULL | 5 0.129 | |||||||||
B2PLYP=FULLultrafine | 5 0.129 | |||||||||
Configuration interaction | CID | 5 0.140 | ||||||||
CISD | 5 0.138 | |||||||||
Quadratic configuration interaction | QCISD | 5 0.126 | ||||||||
QCISD(T) | 5 0.116 | |||||||||
QCISD(T)=FULL | 5 0.120 | |||||||||
Coupled Cluster | CCD | 5 0.131 | ||||||||
CCSD | 5 0.127 | |||||||||
CCSD=FULL | 5 0.131 | |||||||||
CCSD(T) | 5 0.117 | |||||||||
CCSD(T)=FULL | 5 0.121 |