Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules |
Species | Name |
SiCl3CH3 | methyltrichlorosilane |
SiH2Cl2 | dichlorosilane |
SiHCl3 | Trichlorosilane |
SiCl4 | Silane, tetrachloro- |
SiCl2 | Dichlorosilylene |
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 | aug-cc-pV(T+d)Z | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 2.75 | 1.45 | 1.25 | 1.55 | 1.35 | 1.35 | 0.23 | 1.35 | 1.35 | 1.35 | 1.44 | 1.45 | 1.55 | 1.35 | 2.02 | 1.55 | 1.35 | 0.21 | 1.44 | 0.31 | 0.31 | 0.31 | 1.35 |
ROHF | 0.31 | 0.31 | ||||||||||||||||||||||
density functional | LSDA | 2.74 | 1.24 | 1.54 | 1.34 | 1.25 | 1.25 | 1.35 | 1.25 | 1.25 | 1.55 | 0.21 | 1.55 | 1.65 | 1.75 | 0.42 | 0.11 | 0.11 | ||||||
BLYP | 2.25 | 0.85 | 1.05 | 0.85 | 0.85 | 0.95 | 0.85 | 0.95 | 0.85 | 0.95 | 0.62 | 0.95 | 0.95 | 1.14 | 0.71 | 0.91 | 0.91 | |||||||
B1B95 | 2.45 | 0.81 | 1.35 | 1.35 | 1.35 | 1.25 | 1.25 | 1.25 | 1.25 | 1.45 | 0.42 | 1.45 | 1.55 | 1.65 | 0.33 | 0.51 | 0.41 | 0.41 | ||||||
B3LYP | 2.45 | 0.95 | 1.15 | 1.05 | 1.05 | 1.05 | 1.05 | 1.05 | 0.52 | 1.15 | 1.24 | 1.15 | 1.25 | 1.15 | 0.61 | 1.34 | 1.25 | 0.61 | 1.24 | 0.61 | 0.71 | 0.61 | ||
B3LYPultrafine | 1.01 | 1.05 | 1.01 | 1.62 | 0.71 | 0.51 | 0.42 | 1.24 | 0.42 | 1.15 | 0.61 | 0.61 | ||||||||||||
B3PW91 | 0.42 | 1.05 | 1.15 | 1.15 | 1.15 | 1.15 | 1.15 | 1.15 | 0.52 | 1.25 | 0.52 | 1.35 | 1.25 | 1.54 | 0.32 | 0.61 | 0.61 | 0.61 | ||||||
mPW1PW91 | 0.32 | 1.15 | 0.82 | 1.25 | 1.15 | 1.15 | 1.15 | 1.15 | 1.15 | 1.35 | 0.42 | 1.45 | 1.54 | 1.45 | 0.42 | 0.51 | 0.51 | |||||||
M06-2X | 0.32 | 0.22 | 1.55 | 0.52 | 1.55 | 0.22 | 0.22 | 0.32 | 0.42 | 0.23 | 0.11 | 0.52 | 0.62 | 0.33 | 0.72 | 0.33 | 0.11 | 0.11 | 0.11 | 0.11 | ||||
PBEPBE | 0.62 | 0.95 | 1.02 | 0.72 | 1.05 | 1.05 | 1.05 | 1.05 | 1.05 | 1.15 | 0.71 | 0.52 | 1.34 | 1.25 | 0.52 | 1.34 | 0.81 | 0.71 | 0.81 | 0.71 | ||||
PBEPBEultrafine | 1.11 | 1.05 | 1.21 | 1.11 | 0.91 | 0.61 | 0.42 | 0.52 | 0.52 | 0.52 | 0.71 | 0.71 | ||||||||||||
PBE1PBE | 0.32 | 1.01 | 0.72 | 0.52 | 1.25 | 0.62 | 0.52 | 0.52 | 0.42 | 0.52 | 0.42 | 0.42 | 0.42 | 0.52 | 0.42 | 0.41 | 0.41 | |||||||
HSEh1PBE | 0.32 | 1.15 | 0.72 | 0.52 | 1.15 | 0.62 | 1.15 | 0.52 | 0.42 | 0.52 | 0.42 | 0.42 | 1.35 | 0.52 | 0.42 | 0.41 | 0.41 | |||||||
TPSSh | 0.71 | 0.91 | 1.11 | 0.71 | 1.24 | 1.11 | 1.24 | 0.81 | 0.81 | 1.25 | 0.51 | 0.21 | 1.44 | 0.51 | 0.21 | 0.41 | 0.51 | 0.51 | 0.51 | |||||
wB97X-D | 0.31 | 0.61 | 1.25 | 0.21 | 1.15 | 0.71 | 1.25 | 0.51 | 1.25 | 0.51 | 1.25 | 1.15 | 1.35 | 0.41 | 0.11 | 1.35 | 0.41 | 0.41 | 0.41 | |||||
B97D3 | 0.65 | 0.95 | 0.85 | 0.85 | 0.95 | 1.05 | 0.95 | 1.05 | 0.61 | 0.61 | 0.51 | |||||||||||||
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 | aug-cc-pV(T+d)Z | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.22 | 0.95 | 1.15 | 1.15 | 1.25 | 1.25 | 1.25 | 1.15 | 1.15 | 1.35 | 1.25 | 1.25 | 1.44 | 0.01 | 1.93 | 0.23 | 0.11 | 1.44 | 0.01 | 0.31 | 0.01 | ||
MP2=FULL | 0.42 | 1.04 | 0.72 | 0.42 | 1.15 | 1.25 | 1.25 | 1.15 | 0.52 | 0.23 | 0.32 | 1.34 | 0.23 | 0.11 | 1.93 | 0.23 | 0.01 | 1.34 | 0.11 | 0.31 | 0.11 | |||
MP3 | 1.25 | 1.44 | 0.61 | 0.51 | 0.51 | 0.31 | 0.31 | |||||||||||||||||
MP3=FULL | 0.61 | 1.01 | 0.31 | 1.44 | 0.81 | 1.44 | 0.51 | 0.71 | 0.41 | 0.51 | 0.51 | 0.51 | 0.21 | 0.21 | 0.41 | 0.41 | ||||||||
MP4 | 0.52 | 1.34 | 0.62 | 0.42 | 0.42 | 0.32 | 0.11 | 0.01 | 0.21 | 0.21 | ||||||||||||||
MP4=FULL | 0.62 | 0.52 | 0.62 | 0.42 | 0.32 | 0.21 | 0.21 | 0.31 | 0.31 | |||||||||||||||
B2PLYP | 0.21 | 0.91 | 1.11 | 0.61 | 1.24 | 0.91 | 0.71 | 0.61 | 0.61 | 0.42 | 0.41 | 0.31 | 1.34 | 0.11 | 0.12 | 0.51 | 0.41 | 0.51 | 0.41 | |||||
B2PLYP=FULL | 0.21 | 1.51 | 1.11 | 0.61 | 0.61 | 0.91 | 0.51 | 0.61 | 0.61 | 0.51 | 0.41 | 0.31 | 0.41 | 0.11 | 0.31 | 0.41 | 0.41 | |||||||
B2PLYP=FULLultrafine | 0.21 | 0.91 | 1.11 | 0.61 | 0.91 | 0.91 | 0.71 | 0.61 | 0.61 | 0.51 | 0.41 | 0.31 | 0.41 | 0.11 | 0.41 | 0.41 | ||||||||
Configuration interaction | CID | 0.42 | 0.62 | 0.32 | 1.25 | 0.32 | 0.21 | 0.21 | ||||||||||||||||
CISD | 0.42 | 0.62 | 0.32 | 1.25 | 0.32 | 0.21 | 0.21 | |||||||||||||||||
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 | aug-cc-pV(T+d)Z | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.95 | 0.72 | 0.32 | 1.25 | 0.62 | 1.63 | 1.34 | 1.25 | 0.33 | 0.42 | 1.63 | 1.44 | 0.32 | 0.23 | 0.51 | 0.21 | 0.51 | 0.21 | |||||
QCISD(T) | 1.53 | 0.61 | 0.42 | 0.42 | 0.32 | 0.32 | 0.01 | 0.21 | 0.21 | |||||||||||||||
QCISD(T)=FULL | 0.71 | 0.71 | 0.61 | 0.51 | 0.11 | 0.21 | 0.31 | 0.31 | ||||||||||||||||
Coupled Cluster | CCD | 0.42 | 0.72 | 0.32 | 1.25 | 0.52 | 0.42 | 0.42 | 0.52 | 0.32 | 0.42 | 1.63 | 0.32 | 0.32 | 0.32 | 0.21 | 0.21 | |||||||
CCSD | 1.25 | 0.32 | 0.42 | 0.42 | 0.33 | 0.32 | 0.12 | 0.51 | 0.21 | 0.51 | 0.21 | |||||||||||||
CCSD=FULL | 0.43 | 0.32 | 0.42 | 0.42 | 0.33 | 0.11 | 0.12 | 0.61 | 0.31 | 0.51 | 0.31 | |||||||||||||
CCSD(T) | 1.25 | 1.82 | 0.61 | 0.42 | 0.42 | 1.53 | 0.32 | 0.01 | 0.21 | 0.21 | ||||||||||||||
CCSD(T)=FULL | 0.52 | 0.42 | 0.42 | 0.32 | 0.32 | 0.11 | 0.31 | 0.31 | ||||||||||||||||
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 | aug-cc-pV(T+d)Z | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1.95 | 1.45 | 1.75 | 1.45 | 1.75 | 1.45 | 1.35 | ||
density functional | B1B95 | 1.64 | 1.44 | |||||||
B3LYP | 1.25 | 1.15 | 1.15 | 1.15 | 1.35 | 0.95 | 1.05 | |||
PBEPBE | 1.15 | |||||||||
wB97X-D | 0.41 | 0.61 | 0.31 | 0.61 | 0.21 | 0.31 | ||||
Moller Plesset perturbation | MP2 | 1.45 | 1.25 | 1.25 | 1.45 | 1.35 | 0.95 | 1.35 |