Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Species | Name |
---|---|
SiP | Silicon monophosphide |
semi-empirical | AM1 | 1 0.361 |
---|---|---|
PM3 | 1 0.492 | |
PM6 | 1 0.204 | |
composite | G2 | 1 0.015 |
G3 | 1 0.088 | |
G3B3 | 1 0.060 | |
G4 | 1 0.023 | |
CBS-Q | 1 0.088 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1 0.086 | 1 0.081 | 1 0.085 | 1 0.072 | 1 0.056 | 1 0.065 | 1 0.115 | ||
ROHF | 1 0.119 | |||||||||
density functional | BLYP | 1 0.077 | ||||||||
B1B95 | 1 0.109 | |||||||||
B3LYP | 1 0.126 | 1 0.037 | 1 0.124 | 1 0.033 | 1 0.097 | 1 0.098 | 1 0.096 | |||
B3LYPultrafine | 1 0.096 | |||||||||
B3PW91 | 1 0.102 | |||||||||
mPW1PW91 | 1 0.106 | |||||||||
M06-2X | 1 0.109 | |||||||||
PBEPBE | 1 0.086 | |||||||||
PBEPBEultrafine | 1 0.086 | |||||||||
PBE1PBE | 1 0.105 | |||||||||
HSEh1PBE | 1 0.104 | |||||||||
TPSSh | 1 0.100 | |||||||||
wB97X-D | 1 0.008 | 1 0.067 | 1 0.010 | 1 0.076 | 1 0.045 | 1 0.047 | 1 0.112 | |||
B97D3 | 1 0.087 | |||||||||
Moller Plesset perturbation | MP2 | 1 0.167 | 1 0.067 | 1 0.164 | 1 0.066 | 1 0.134 | 1 0.147 | 1 0.089 | ||
MP2=FULL | 1 0.094 | |||||||||
ROMP2 | 1 0.091 | |||||||||
MP3 | 1 0.098 | |||||||||
MP3=FULL | 1 0.100 | |||||||||
MP4 | 1 0.072 | |||||||||
MP4=FULL | 1 0.075 | |||||||||
B2PLYP | 1 0.091 | |||||||||
B2PLYP=FULL | 1 0.092 | |||||||||
B2PLYP=FULLultrafine | 1 0.092 | |||||||||
Configuration interaction | CID | 1 0.105 | ||||||||
CISD | 1 0.101 | |||||||||
Quadratic configuration interaction | QCISD | 1 0.085 | ||||||||
QCISD(T) | 1 0.075 | |||||||||
QCISD(T)=FULL | 1 0.078 | |||||||||
QCISD(TQ) | 1 0.078 | |||||||||
QCISD(TQ)=FULL | 1 0.082 | |||||||||
Coupled Cluster | CCD | 1 0.096 | ||||||||
CCSD | 1 0.090 | |||||||||
CCSD=FULL | 1 0.094 | |||||||||
CCSD(T) | 1 0.078 | |||||||||
CCSD(T)=FULL | 1 0.082 |