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 |
Si(CH3)4 | tetramethylsilane |
CH3SiH3 | methyl silane |
SiH2(CH3)2 | dimethylsilane |
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 | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1.14 | 0.94 | 1.14 | 0.94 | 1.24 | 1.14 | 1.14 | 1.24 | 1.14 | 1.04 | 1.42 | 1.04 | 1.04 | 1.04 | 0.01 | 1.04 | 1.04 | 0.01 | 1.04 | 0.13 |
density functional | LSDA | 0.13 | 0.53 | 0.33 | 0.43 | 0.23 | 0.23 | 0.33 | 0.53 | 0.33 | 0.33 | 0.33 | 0.33 | 0.33 | 0.32 | ||||||
BLYP | 1.14 | 0.94 | 1.04 | 0.94 | 1.24 | 1.14 | 1.04 | 1.24 | 1.14 | 1.14 | 1.04 | 1.04 | 0.11 | ||||||||
B1B95 | 0.33 | 0.13 | 0.33 | 0.13 | 0.13 | 1.04 | 0.33 | 0.13 | 0.13 | 0.13 | 0.13 | 0.13 | 0.13 | ||||||||
B3LYP | 1.14 | 0.94 | 1.04 | 0.94 | 1.14 | 1.14 | 1.04 | 1.24 | 1.23 | 1.14 | 0.01 | 1.04 | 1.04 | 1.04 | 0.01 | 1.14 | 1.04 | 0.01 | 1.04 | ||
B3LYPultrafine | 1.14 | 1.04 | |||||||||||||||||||
B3PW91 | 1.23 | 0.94 | 0.94 | 0.84 | 1.14 | 1.04 | 1.04 | 1.24 | 1.23 | 1.04 | 1.04 | 1.04 | 0.01 | 0.12 | |||||||
mPW1PW91 | 1.23 | 0.84 | 1.13 | 0.84 | 1.14 | 1.04 | 1.04 | 1.24 | 1.04 | 1.04 | 1.04 | 1.04 | 0.01 | ||||||||
M06-2X | 0.94 | 1.04 | 0.22 | 0.11 | 0.22 | 0.22 | |||||||||||||||
PBEPBE | 1.23 | 0.94 | 1.13 | 0.93 | 1.04 | 1.04 | 1.04 | 1.24 | 1.04 | 1.04 | 0.01 | 1.04 | 1.04 | 0.22 | 0.13 | ||||||
PBEPBEultrafine | 0.13 | ||||||||||||||||||||
PBE1PBE | 1.14 | ||||||||||||||||||||
HSEh1PBE | 0.84 | 1.14 | 1.04 | 1.04 | |||||||||||||||||
TPSSh | 1.24 | 1.24 | 1.24 | 1.24 | |||||||||||||||||
wB97X-D | 1.04 | 1.14 | 1.14 | 1.14 | 1.14 | 1.14 | 1.14 | 1.14 | |||||||||||||
B97D3 | 1.14 | 1.24 | 1.14 | 1.14 | 1.14 | 0.94 | 1.14 | 1.04 | 0.01 | ||||||||||||
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 | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 1.43 | 0.84 | 0.94 | 0.84 | 1.24 | 1.14 | 1.04 | 1.24 | 1.04 | 1.23 | 0.94 | 1.04 | 1.04 | 1.04 | 0.23 | 1.04 | ||||
MP2=FULL | 1.43 | 0.84 | 1.13 | 0.93 | 1.14 | 1.04 | 1.04 | 1.24 | 1.23 | 1.33 | 1.04 | 0.94 | 0.22 | 0.94 | |||||||
MP3 | 0.33 | 1.24 | |||||||||||||||||||
MP3=FULL | 1.24 | 1.24 | |||||||||||||||||||
MP4 | 0.93 | 1.14 | 0.41 | 2.01 | |||||||||||||||||
B2PLYP | 1.14 | 0.12 | 1.14 | 0.13 | |||||||||||||||||
B2PLYP=FULLultrafine | 0.11 | 0.11 | 0.11 | ||||||||||||||||||
Configuration interaction | CID | 1.03 | 1.13 | 1.03 | 1.14 | 1.24 | |||||||||||||||
CISD | 1.03 | 1.13 | 1.03 | 1.14 | 1.43 | ||||||||||||||||
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 | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.52 | 0.84 | 1.13 | 1.03 | 1.14 | 1.33 | 1.23 | 1.24 | 1.04 | 1.23 | 0.23 | 0.12 | 0.12 | |||||||
QCISD(T) | 1.52 | 0.41 | |||||||||||||||||||
Coupled Cluster | CCD | 0.52 | 1.03 | 1.13 | 1.03 | 1.14 | 1.23 | 1.23 | 1.24 | 1.23 | 1.23 | 0.23 | 0.22 | ||||||||
CCSD | 1.14 | 0.41 | 0.12 | 0.12 | 0.12 | ||||||||||||||||
CCSD=FULL | 0.22 | 0.22 | 0.12 | 0.22 | |||||||||||||||||
CCSD(T) | 1.14 | 0.11 | 0.41 | ||||||||||||||||||
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 | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1.04 | 1.04 | 0.94 | 1.14 | 1.04 | 1.04 | 1.24 | ||
density functional | B1B95 | 0.94 | 1.04 | 0.22 | 0.12 | 0.22 | 0.22 | |||
B3LYP | 0.94 | 1.04 | 0.94 | 1.14 | 1.04 | 1.04 | 1.24 | |||
PBEPBE | 1.14 | |||||||||
Moller Plesset perturbation | MP2 | 0.94 | 0.94 | 0.94 | 1.04 | 1.04 | 1.04 | 1.14 |