IV.D.4. (XII.A.2.) |
Comparison of experiment and theory for aOSF
Species with coordinate aOSFSpecies | Name |
F2SO | Thionyl Fluoride |
SOF4 | Sulfur tetrafluoride oxide |
Click on an entry for a histogram of the difference distribution.
rms differences (calculated - experiment) in degrees
rms differences (calculated - experiment) in degrees
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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 11.06 | 1.86 | 0.46 | 1.96 | 0.16 | 0.16 | 0.36 | 0.26 | 0.26 | 0.36 | 0.96 | 1.06 | 0.46 | 0.96 | 0.46 | 0.36 | 0.32 | 0.46 | |
density functional | LSDA | 4.46 | 1.86 | 2.06 | 1.06 | 1.06 | 0.66 | 0.96 | 0.96 | 0.36 | 0.56 | 0.66 | 0.46 | 0.76 | 0.46 | 0.36 | 0.42 | |||
BLYP | 4.46 | 2.26 | 1.96 | 2.06 | 1.36 | 1.26 | 0.86 | 1.36 | 1.36 | 0.46 | 0.46 | 0.46 | 0.56 | 0.64 | 0.54 | 0.46 | 0.02 | |||
B1B95 | 2.76 | 1.16 | 2.06 | 0.56 | 0.56 | 0.36 | 0.46 | 0.46 | 0.26 | 0.66 | 0.76 | 0.36 | 0.86 | 0.36 | 0.26 | 0.32 | ||||
B3LYP | 2.96 | 2.16 | 1.36 | 1.96 | 0.76 | 0.76 | 0.46 | 0.66 | 0.66 | 0.16 | 0.56 | 0.66 | 0.36 | 0.66 | 0.36 | 0.26 | 0.22 | |||
B3LYPultrafine | 2.44 | 0.76 | 0.94 | 0.54 | 0.84 | 0.54 | 0.66 | 0.36 | 0.66 | 0.36 | 0.26 | 0.22 | ||||||||
B3PW91 | 3.06 | 2.06 | 1.26 | 1.86 | 0.66 | 0.66 | 0.36 | 0.56 | 0.56 | 0.16 | 0.56 | 0.66 | 0.26 | 0.74 | 0.14 | 0.16 | 0.22 | |||
mPW1PW91 | 2.86 | 2.06 | 1.26 | 1.86 | 0.56 | 0.56 | 0.36 | 0.56 | 0.56 | 0.16 | 0.56 | 0.66 | 0.36 | 0.76 | 0.36 | 0.16 | 0.22 | |||
M06-2X | 11.06 | 2.26 | 0.86 | 1.96 | 0.36 | 0.36 | 0.36 | 0.36 | 0.36 | 0.16 | 0.96 | 1.06 | 0.46 | 0.96 | 0.46 | 0.26 | 0.42 | |||
PBEPBE | 4.46 | 2.26 | 1.86 | 1.96 | 1.16 | 1.16 | 0.76 | 1.16 | 1.16 | 0.36 | 0.46 | 0.46 | 0.36 | 0.56 | 0.46 | 0.36 | 0.12 | |||
PBEPBEultrafine | 2.54 | 1.26 | 1.44 | 0.94 | 1.44 | 0.44 | 0.46 | 0.36 | 0.56 | 0.46 | 0.36 | 0.12 | ||||||||
PBE1PBE | 2.86 | 1.16 | 1.86 | 0.56 | 0.56 | 0.36 | 0.56 | 0.56 | 0.16 | 0.56 | 0.66 | 0.36 | 0.76 | 0.36 | 0.16 | 0.32 | ||||
HSEh1PBE | 2.76 | 2.06 | 1.26 | 1.86 | 0.66 | 0.66 | 0.36 | 0.56 | 0.56 | 0.16 | 0.56 | 0.66 | 0.36 | 0.76 | 0.36 | 0.16 | 0.32 | |||
TPSSh | 2.74 | 2.44 | 1.74 | 2.24 | 0.86 | 0.94 | 0.56 | 0.84 | 0.84 | 0.26 | 0.54 | 0.74 | 0.26 | 0.84 | 0.24 | 0.14 | ||||
wB97X-D | 8.54 | 2.54 | 1.36 | 2.64 | 0.66 | 0.74 | 0.36 | 0.64 | 0.56 | 0.14 | 0.56 | 0.66 | 0.26 | 0.74 | 0.26 | 0.14 | ||||
B97D3 | 0.22 | 0.82 | 0.52 | 0.52 | 0.46 | 0.32 | 0.12 | 0.32 | ||||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 11.16 | 1.66 | 0.86 | 1.86 | 0.76 | 0.66 | 0.46 | 0.56 | 0.46 | 0.26 | 0.96 | 1.06 | 0.36 | 0.96 | 0.36 | 0.16 | 0.12 | ||
MP2=FULL | 11.06 | 1.66 | 0.76 | 1.86 | 0.56 | 0.56 | 0.46 | 0.46 | 0.46 | 0.36 | 0.96 | 0.96 | 0.36 | 0.96 | 0.36 | 0.02 | 0.22 | |||
MP3 | 0.36 | 0.46 | 1.24 | 1.34 | 0.54 | 0.36 | 0.22 | |||||||||||||
MP3=FULL | 2.44 | 0.54 | 3.34 | 0.36 | 0.34 | 0.46 | 0.44 | 0.44 | 0.54 | 1.34 | 1.34 | 0.44 | 1.14 | 0.34 | ||||||
MP4 | 1.76 | 0.56 | 0.36 | 0.96 | 1.06 | 0.32 | 0.96 | 0.52 | 0.26 | 0.32 | ||||||||||
MP4=FULL | 1.76 | 0.56 | 0.36 | 1.06 | 0.32 | 0.96 | 0.62 | 0.26 | 0.42 | |||||||||||
B2PLYP | 2.64 | 2.14 | 1.24 | 1.94 | 0.74 | 0.74 | 0.54 | 0.64 | 0.64 | 0.24 | 0.64 | 0.94 | 0.24 | 0.94 | 0.24 | 0.14 | ||||
B2PLYP=FULL | 2.64 | 2.14 | 1.24 | 1.94 | 0.74 | 0.74 | 0.44 | 0.64 | 0.64 | 0.24 | 0.74 | 0.94 | 0.24 | 0.94 | 0.24 | 0.14 | ||||
B2PLYP=FULLultrafine | 2.54 | 2.14 | 1.24 | 1.94 | 0.74 | 0.54 | 0.64 | 0.64 | 0.24 | 0.64 | 0.94 | 0.14 | ||||||||
Configuration interaction | CID | 1.86 | 0.56 | 2.16 | 0.26 | 0.26 | 0.26 | 0.32 | ||||||||||||
CISD | 1.86 | 0.56 | 2.06 | 0.26 | 0.26 | 0.26 | 0.32 | |||||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 1.96 | 0.66 | 2.16 | 0.36 | 0.36 | 0.46 | 0.36 | 0.36 | 0.36 | 1.06 | 1.06 | 0.46 | 1.06 | 0.62 | 0.36 | 0.42 | |||
QCISD(T) | 0.46 | 0.44 | 1.06 | 1.06 | 0.46 | 1.06 | 0.52 | 0.36 | 0.32 | |||||||||||
QCISD(T)=FULL | 0.54 | 0.44 | 1.24 | 0.44 | 0.34 | |||||||||||||||
Coupled Cluster | CCD | 2.06 | 0.66 | 2.76 | 0.36 | 0.36 | 0.46 | 0.36 | 0.36 | 0.36 | 1.16 | 1.16 | 0.46 | 1.06 | 0.42 | 0.36 | 0.32 | |||
CCSD | 0.36 | 0.34 | 1.06 | 1.06 | 0.46 | 1.06 | 0.52 | 0.36 | 0.32 | |||||||||||
CCSD=FULL | 0.36 | 0.44 | 1.06 | 1.06 | 0.46 | 0.96 | 0.62 | 0.26 | 0.32 | |||||||||||
CCSD(T) | 0.46 | 0.54 | 0.44 | 1.06 | 1.06 | 0.46 | 0.32 | 0.52 | 0.36 | 0.32 | ||||||||||
CCSD(T)=FULL | 0.46 | 1.06 | 1.06 | 0.46 | 1.06 | 0.62 | 0.36 | |||||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | daug-cc-pVTZ |
rms differences (calculated - experiment) in degrees
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1.66 | 0.86 | 1.66 | 0.76 | 1.86 | 1.86 | 0.66 | ||
density functional | B3LYP | 1.46 | 0.46 | 1.86 | 0.36 | 1.86 | 2.36 | 0.46 | ||
PBEPBE | 0.36 | |||||||||
wB97X-D | 1.54 | 0.44 | 2.34 | 0.44 | 2.34 | 2.94 | ||||
Moller Plesset perturbation | MP2 | 1.36 | 0.76 | 2.16 | 0.66 | 1.76 | 2.76 | 0.56 |