IV.D.4. (XII.A.2.) |
Comparison of experiment and theory for aCOF
Species with coordinate aCOFSpecies | Name |
CF3OF | Trifluoromethylhypofluorite |
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.11 | 0.61 | 0.61 | 1.11 | 0.71 | 0.71 | 1.01 | 1.51 | 1.51 | 1.11 | 1.61 | 1.01 | 1.51 | 1.61 | 1.01 | 1.51 | 1.61 | 1.51 | |
density functional | LSDA | 0.01 | 0.31 | |||||||||||||||||
BLYP | 2.11 | 2.61 | 2.61 | 0.71 | 0.71 | 0.61 | 0.21 | 0.21 | 0.21 | 0.41 | 0.61 | 0.21 | 0.21 | 0.51 | ||||||
B1B95 | 1.71 | 2.71 | 2.71 | 1.11 | 0.91 | 0.91 | 0.31 | 0.11 | 0.11 | 0.71 | 0.41 | 0.61 | 0.01 | 0.41 | 0.21 | |||||
B3LYP | 2.01 | 2.31 | 2.31 | 0.41 | 0.41 | 0.41 | 0.31 | 0.41 | 0.41 | 0.11 | 0.71 | 0.11 | 0.41 | 0.61 | 0.31 | 0.61 | 0.61 | |||
B3LYPultrafine | 2.31 | 0.51 | 0.51 | 0.21 | 0.41 | 0.71 | 0.11 | 0.41 | 0.31 | 2.51 | ||||||||||
B3PW91 | 1.51 | 1.91 | 1.91 | 0.31 | 0.21 | 0.21 | 0.31 | 0.61 | 0.61 | 0.01 | 0.91 | 0.11 | 0.51 | |||||||
mPW1PW91 | 1.61 | 2.01 | 2.01 | 0.41 | 0.31 | 0.31 | 0.31 | 0.51 | 0.51 | 0.01 | 0.81 | 0.01 | 0.51 | 0.21 | 0.61 | |||||
M06-2X | 2.31 | 2.91 | 2.81 | 0.91 | 0.81 | 0.81 | 0.31 | 0.01 | 0.01 | 0.41 | 0.21 | 0.51 | 0.01 | 0.31 | 0.01 | |||||
PBEPBE | 1.91 | 2.61 | 2.61 | 0.91 | 0.71 | 0.71 | 0.11 | 0.11 | 0.11 | 0.61 | 0.61 | 0.31 | 0.11 | 0.01 | 0.41 | |||||
PBEPBEultrafine | 2.61 | 0.71 | 0.71 | 0.11 | 0.11 | 0.51 | 0.41 | 0.11 | 0.01 | 0.31 | ||||||||||
PBE1PBE | 1.71 | 2.21 | 2.21 | 0.51 | 0.41 | 0.41 | 0.21 | 0.51 | 0.51 | 0.11 | 0.71 | 0.11 | 0.41 | 0.11 | 0.51 | |||||
HSEh1PBE | 1.81 | 2.11 | 2.11 | 0.51 | 0.41 | 0.41 | 0.21 | 0.41 | 0.41 | 0.11 | 0.71 | 0.11 | 0.41 | 0.21 | 0.51 | |||||
TPSSh | 2.71 | 2.71 | 1.01 | 0.51 | 1.01 | 0.21 | 0.11 | 0.61 | 0.41 | 0.71 | 0.21 | 0.41 | 0.11 | |||||||
wB97X-D | 0.51 | 0.31 | 0.31 | 0.41 | 0.71 | 0.31 | 0.31 | 0.41 | ||||||||||||
B97D3 | 1.01 | 0.61 | 1.41 | 1.41 | 1.31 | 0.91 | 1.21 | 0.81 | ||||||||||||
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 | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 2.51 | 3.81 | 3.81 | 2.01 | 1.41 | 1.81 | 1.31 | 0.31 | 0.31 | 1.61 | 0.51 | 1.01 | 0.71 | 1.51 | 0.91 | ||||
MP2=FULL | 2.51 | 3.81 | 3.81 | 2.01 | 1.91 | 1.91 | 1.31 | 0.31 | 0.31 | 1.61 | 0.51 | 1.01 | 0.71 | 1.51 | 0.91 | |||||
MP3 | 1.31 | 1.41 | 0.11 | 0.61 | 0.21 | |||||||||||||||
MP3=FULL | 1.51 | 0.91 | 0.11 | 0.61 | 0.11 | |||||||||||||||
MP4 | 4.31 | 2.21 | 0.91 | 0.91 | 1.51 | 1.11 | 1.91 | |||||||||||||
MP4=FULL | 4.31 | 2.31 | 0.91 | 1.51 | 1.11 | 1.91 | ||||||||||||||
B2PLYP | 2.41 | 3.11 | 3.11 | 1.21 | 1.11 | 1.11 | 0.51 | 0.11 | 0.01 | 0.81 | 0.11 | 0.61 | 0.11 | 0.51 | 0.11 | |||||
B2PLYP=FULL | 2.41 | 1.21 | 3.11 | 1.21 | 0.71 | 1.11 | 1.61 | 0.11 | 0.11 | 0.81 | 0.11 | 0.61 | 0.21 | 0.51 | 0.11 | |||||
Configuration interaction | CID | 2.11 | 2.11 | 0.21 | 0.41 | 0.81 | ||||||||||||||
CISD | 2.21 | 2.21 | 0.31 | 0.41 | 0.81 | |||||||||||||||
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 | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 3.61 | 3.61 | 1.71 | 1.61 | 1.61 | 1.01 | 0.31 | 0.31 | 1.31 | 0.31 | 0.91 | 0.41 | 1.21 | ||||||
QCISD(T) | 2.01 | 0.71 | 1.31 | 0.81 | 1.61 | |||||||||||||||
QCISD(T)=FULL | 2.11 | 1.51 | 1.31 | 0.81 | 1.71 | |||||||||||||||
Coupled Cluster | CCD | 3.21 | 3.21 | 1.31 | 1.31 | 1.31 | 0.81 | 0.11 | 0.11 | 0.91 | 0.11 | 0.61 | 0.11 | 0.91 | ||||||
CCSD | 1.51 | 1.21 | 0.31 | 0.91 | 0.31 | 1.11 | ||||||||||||||
CCSD=FULL | 1.61 | 0.21 | 0.91 | 0.31 | 1.21 | |||||||||||||||
CCSD(T) | 2.01 | 0.71 | 1.31 | 1.71 | ||||||||||||||||
CCSD(T)=FULL | 2.11 | 0.71 | 1.31 | 0.81 | 1.71 | |||||||||||||||
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 | 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 | 2.61 | 1.11 | 2.41 | 1.11 | 2.31 | 2.31 | 0.41 | ||
density functional | B3LYP | 0.61 | 0.11 | 0.71 | 0.11 | 0.51 | 0.51 | 0.71 | ||
PBEPBE | 0.91 | |||||||||
Moller Plesset perturbation | MP2 | 0.71 | 1.31 | 0.81 | 1.11 | 0.91 | 1.01 | 0.81 |