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 |
SiF2 | Silicon difluoride |
SiF2+ | Silicon difluoride cation |
SiF4 | Silicon tetrafluoride |
SiHF3 | trifluorosilane |
SiH2F2 | difluorosilane |
SiF3 | Silicon trifluoride radical |
SiF3+ | Silicon trifluoride cation |
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 | aug-cc-p(Q+d)Z | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 4.35 | 2.85 | 1.65 | 2.55 | 1.15 | 1.15 | 1.25 | 1.45 | 1.45 | 1.05 | 0.44 | 1.55 | 1.55 | 1.15 | 0.63 | 1.75 | 1.25 | 0.63 | 1.52 | 0.63 | 2.11 | 0.72 | 1.73 | 1.25 | |
ROHF | 3.92 | 2.22 | 3.82 | 1.82 | 1.82 | 1.82 | 2.22 | 2.22 | 2.61 | 2.32 | 1.82 | 1.01 | 2.62 | 1.82 | 0.91 | 0.41 | 0.11 | |||||||||
density functional | LSDA | 6.33 | 0.32 | 1.63 | 2.63 | 1.33 | 1.33 | 1.53 | 1.63 | 1.63 | 1.33 | 2.61 | 1.63 | 1.53 | 2.03 | 1.82 | 0.23 | 0.32 | ||||||||
BLYP | 5.15 | 2.65 | 1.15 | 1.85 | 0.95 | 0.95 | 0.95 | 1.05 | 1.05 | 1.05 | 0.53 | 1.14 | 1.05 | 0.95 | 1.15 | 1.04 | 0.43 | 0.32 | 0.53 | 0.13 | ||||||
B1B95 | 4.95 | 0.73 | 1.35 | 2.35 | 1.05 | 1.05 | 1.15 | 1.35 | 1.35 | 1.05 | 0.23 | 1.44 | 1.35 | 1.15 | 1.65 | 1.24 | 0.33 | 0.42 | 1.52 | 0.53 | ||||||
B3LYP | 4.95 | 2.65 | 1.25 | 2.05 | 0.95 | 0.95 | 0.95 | 1.15 | 1.24 | 0.95 | 0.24 | 1.15 | 1.15 | 1.05 | 0.13 | 1.44 | 0.95 | 0.13 | 1.42 | 0.13 | 2.01 | 0.12 | 0.93 | 0.33 | ||
B3LYPultrafine | 2.94 | 0.95 | 1.04 | 1.04 | 1.24 | 0.33 | 0.23 | 1.34 | 1.24 | 1.14 | 1.44 | 0.95 | 0.13 | 0.12 | 0.93 | 0.33 | ||||||||||
B3PW91 | 5.44 | 2.55 | 1.25 | 2.05 | 0.95 | 0.95 | 0.95 | 1.15 | 1.24 | 0.95 | 0.23 | 1.34 | 1.15 | 1.05 | 1.25 | 1.04 | 0.13 | 0.12 | 0.93 | 0.33 | ||||||
mPW1PW91 | 5.34 | 2.55 | 1.34 | 2.15 | 0.95 | 0.95 | 1.05 | 1.15 | 1.15 | 0.95 | 0.23 | 1.34 | 1.15 | 1.14 | 1.35 | 1.14 | 0.23 | 0.22 | 1.03 | 0.33 | ||||||
M06-2X | 5.34 | 3.14 | 1.45 | 2.94 | 1.15 | 1.24 | 1.44 | 1.64 | 1.64 | 1.14 | 0.53 | 1.74 | 1.64 | 1.44 | 2.04 | 1.44 | 0.63 | 0.82 | 1.63 | 0.93 | ||||||
PBEPBE | 5.74 | 2.65 | 1.34 | 2.14 | 0.95 | 0.95 | 0.95 | 1.15 | 1.15 | 0.95 | 0.43 | 1.14 | 1.05 | 0.95 | 1.34 | 1.04 | 0.33 | 0.22 | 0.63 | 0.13 | ||||||
PBEPBEultrafine | 2.94 | 0.95 | 1.04 | 1.04 | 1.24 | 0.53 | 0.43 | 1.14 | 1.14 | 1.04 | 1.34 | 1.04 | 0.33 | 0.22 | 0.63 | 0.13 | ||||||||||
PBE1PBE | 5.34 | 0.63 | 1.44 | 2.34 | 0.95 | 1.04 | 1.14 | 1.34 | 1.34 | 1.04 | 0.23 | 1.34 | 1.34 | 1.14 | 1.54 | 1.14 | 0.23 | 0.22 | 1.03 | 0.43 | ||||||
HSEh1PBE | 5.44 | 2.65 | 1.34 | 2.34 | 0.95 | 1.04 | 1.05 | 1.34 | 1.34 | 1.04 | 0.23 | 1.34 | 1.34 | 1.05 | 1.54 | 1.14 | 0.13 | 0.22 | 1.03 | 0.43 | ||||||
TPSSh | 4.63 | 3.04 | 1.44 | 2.44 | 0.95 | 1.14 | 1.05 | 1.34 | 0.43 | 0.24 | 0.23 | 1.34 | 1.34 | 1.05 | 0.13 | 1.54 | 1.14 | 0.13 | 0.23 | 0.22 | 1.03 | 0.43 | ||||
wB97X-D | 5.44 | 2.94 | 1.25 | 2.34 | 0.95 | 1.14 | 1.05 | 1.34 | 1.25 | 1.04 | 0.23 | 1.25 | 1.15 | 1.05 | 0.13 | 1.54 | 1.05 | 0.13 | 0.13 | 0.12 | 1.03 | 0.33 | ||||
B97D3 | 4.53 | 2.14 | 0.43 | 1.63 | 0.54 | 0.53 | 0.24 | 0.13 | 0.14 | 0.73 | 0.95 | 0.14 | 0.13 | 0.24 | 0.43 | 0.43 | 0.24 | 0.43 | 0.53 | 0.42 | 0.33 | 0.23 | ||||
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 | aug-cc-p(Q+d)Z | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 4.94 | 2.45 | 1.15 | 1.85 | 0.85 | 0.85 | 0.85 | 1.05 | 1.05 | 0.95 | 0.33 | 1.05 | 0.95 | 1.04 | 0.13 | 1.34 | 1.04 | 0.13 | 1.32 | 0.13 | 1.81 | 0.12 | 0.83 | 0.33 | |
MP2=FULL | 4.94 | 2.74 | 1.24 | 2.04 | 0.85 | 0.85 | 0.95 | 1.05 | 1.14 | 1.04 | 0.33 | 1.14 | 1.04 | 1.04 | 0.23 | 1.44 | 1.24 | 0.13 | 1.32 | 0.23 | 1.81 | 0.12 | 0.83 | 0.33 | ||
ROMP2 | 6.11 | 2.21 | 2.61 | 1.71 | 1.71 | 1.81 | 2.11 | 2.11 | 1.81 | 2.11 | 1.81 | 1.91 | 2.21 | 0.21 | ||||||||||||
MP3 | 0.95 | 0.95 | 0.22 | 1.33 | 1.23 | 1.23 | 0.33 | 0.32 | 0.62 | 0.22 | ||||||||||||||||
MP3=FULL | 2.53 | 1.53 | 1.83 | 0.95 | 1.13 | 0.95 | 1.43 | 1.43 | 1.23 | 0.12 | 1.33 | 1.23 | 1.23 | 1.63 | 1.33 | 0.43 | 0.42 | 0.72 | 0.12 | |||||||
MP4 | 2.84 | 0.94 | 1.14 | 0.32 | 1.33 | 1.13 | 0.95 | 1.33 | 1.13 | 0.13 | 0.12 | 0.42 | 0.02 | |||||||||||||
MP4=FULL | 2.63 | 1.13 | 1.33 | 0.32 | 1.13 | 1.13 | 1.43 | 1.33 | 0.23 | 0.12 | 0.52 | 0.12 | ||||||||||||||
B2PLYP | 5.34 | 2.84 | 1.34 | 2.24 | 0.95 | 1.04 | 1.04 | 1.24 | 1.24 | 1.04 | 0.23 | 1.24 | 1.14 | 0.95 | 1.44 | 1.14 | 0.13 | 0.12 | 0.93 | 0.33 | ||||||
B2PLYP=FULL | 5.34 | 2.84 | 1.34 | 2.24 | 1.04 | 1.04 | 1.04 | 1.24 | 1.24 | 1.04 | 0.23 | 1.24 | 1.14 | 1.04 | 1.44 | 1.14 | 0.13 | 0.12 | 0.93 | 0.33 | ||||||
B2PLYP=FULLultrafine | 5.34 | 2.84 | 1.34 | 2.24 | 0.23 | 1.04 | 1.04 | 1.24 | 1.24 | 1.04 | 0.23 | 1.24 | 0.53 | 0.23 | 1.44 | 0.43 | 0.13 | 0.01 | 0.12 | 0.93 | 0.33 | |||||
Configuration interaction | CID | 2.84 | 1.44 | 2.44 | 0.95 | 1.34 | 0.23 | 0.83 | 0.43 | 0.43 | 0.52 | 1.33 | 0.73 | |||||||||||||
CISD | 2.84 | 1.44 | 2.44 | 0.95 | 1.34 | 0.23 | 0.73 | 0.43 | 0.43 | 0.52 | 1.33 | 0.73 | ||||||||||||||
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 | aug-cc-p(Q+d)Z | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 2.55 | 1.34 | 2.24 | 0.95 | 1.04 | 1.04 | 1.24 | 1.15 | 1.04 | 0.23 | 1.34 | 1.14 | 1.04 | 1.54 | 1.04 | 0.23 | 0.32 | 1.03 | 0.53 | ||||||
QCISD(T) | 0.94 | 1.24 | 0.23 | 1.24 | 1.04 | 1.04 | 1.44 | 1.04 | 0.13 | 0.12 | 0.93 | 0.33 | ||||||||||||||
QCISD(T)=FULL | 0.94 | 1.04 | 0.23 | 1.13 | 1.04 | 0.13 | 1.54 | 1.24 | 0.03 | 0.32 | 0.22 | 1.03 | 0.33 | |||||||||||||
Coupled Cluster | CCD | 2.84 | 1.34 | 2.24 | 0.85 | 0.94 | 1.04 | 1.24 | 1.24 | 0.94 | 0.13 | 1.34 | 1.14 | 1.04 | 1.54 | 1.14 | 1.91 | 0.23 | 1.91 | 0.32 | 1.13 | 0.53 | ||||
CCSD | 0.95 | 0.23 | 0.43 | 0.43 | 0.43 | 0.94 | 0.13 | 1.34 | 1.14 | 1.04 | 0.22 | 1.54 | 1.14 | 0.33 | 1.91 | 0.23 | 1.91 | 0.32 | 1.13 | 0.53 | ||||||
CCSD=FULL | 1.04 | 1.14 | 0.13 | 1.34 | 1.14 | 1.04 | 0.13 | 1.64 | 1.24 | 0.23 | 1.91 | 0.43 | 1.91 | 0.32 | 1.13 | 0.43 | ||||||||||
CCSD(T) | 0.85 | 0.94 | 0.33 | 1.24 | 0.33 | 0.33 | 0.23 | 1.24 | 1.04 | 1.04 | 0.13 | 1.44 | 1.04 | 0.13 | 1.81 | 0.13 | 1.81 | 0.12 | 0.93 | 0.33 | ||||||
CCSD(T)=FULL | 0.94 | 0.23 | 1.24 | 1.13 | 1.04 | 0.12 | 1.54 | 1.24 | 0.01 | 1.81 | 0.33 | 1.91 | 0.22 | 1.03 | 0.33 | |||||||||||
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 | aug-cc-p(Q+d)Z | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 3.25 | 1.55 | 2.95 | 1.55 | 2.65 | 2.85 | 0.95 | ||
density functional | BLYP | 0.43 | ||||||||
B1B95 | 0.01 | 0.01 | 0.23 | |||||||
B3LYP | 2.35 | 1.05 | 2.25 | 1.05 | 2.15 | 2.35 | 0.75 | |||
B3LYPultrafine | 0.13 | |||||||||
B3PW91 | 0.23 | |||||||||
mPW1PW91 | 0.13 | |||||||||
M06-2X | 0.53 | |||||||||
PBEPBE | 0.85 | |||||||||
PBEPBEultrafine | 0.43 | |||||||||
PBE1PBE | 0.13 | |||||||||
HSEh1PBE | 0.13 | |||||||||
TPSSh | 0.23 | |||||||||
wB97X-D | 2.74 | 1.24 | 2.64 | 1.24 | 2.54 | 2.64 | 0.23 | |||
B97D3 | 0.53 | |||||||||
Moller Plesset perturbation | MP2 | 2.25 | 1.05 | 2.05 | 1.05 | 1.95 | 2.15 | 0.85 | ||
MP2=FULL | 0.33 | |||||||||
MP3 | 0.12 | |||||||||
MP3=FULL | 0.12 | |||||||||
MP4 | 0.32 | |||||||||
MP4=FULL | 0.32 | |||||||||
B2PLYP | 0.23 | |||||||||
B2PLYP=FULL | 0.13 | |||||||||
B2PLYP=FULLultrafine | 0.13 | |||||||||
Configuration interaction | CID | 0.23 | ||||||||
CISD | 0.23 | |||||||||
Quadratic configuration interaction | QCISD | 0.13 | ||||||||
QCISD(T) | 0.23 | |||||||||
QCISD(T)=FULL | 0.23 | |||||||||
Coupled Cluster | CCD | 0.13 | ||||||||
CCSD | 0.13 | |||||||||
CCSD=FULL | 0.13 | |||||||||
CCSD(T) | 0.23 | |||||||||
CCSD(T)=FULL | 0.23 |