IV.D.4. (XII.A.2.) |
Comparison of experiment and theory for aFCO
Species with coordinate aFCOSpecies | Name |
HFCO | formyl fluoride |
HFCO+ | formyl fluoride cation |
FCO | Carbonyl fluoride |
FCO+ | Carbonyl fluoride cation |
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 | 1.32 | 1.02 | 1.02 | 0.92 | 0.82 | 0.82 | 0.82 | 0.92 | 0.82 | 1.12 | 0.11 | 0.92 | 0.82 | 0.92 | 1.31 | 0.82 | 1.02 | 1.41 | 1.02 |
ROHF | 1.61 | 1.61 | 1.31 | 1.31 | 1.31 | 1.41 | 1.41 | 1.41 | 1.51 | 1.31 | 1.51 | 1.61 | 1.41 | 1.61 | 1.61 | |||||
density functional | LSDA | 1.72 | 0.72 | 0.72 | 0.42 | 0.42 | 0.32 | 0.12 | 0.32 | 0.12 | 0.42 | 0.41 | 0.12 | 0.32 | 0.22 | 0.51 | ||||
BLYP | 2.42 | 0.52 | 0.52 | 0.22 | 1.12 | 0.32 | 0.12 | 0.32 | 0.12 | 0.42 | 0.21 | 0.22 | 0.22 | |||||||
B1B95 | 2.12 | 0.52 | 0.52 | 0.42 | 0.42 | 0.32 | 0.22 | 0.22 | 0.12 | 0.52 | 0.41 | 0.02 | 0.32 | 0.22 | 0.42 | |||||
B3LYP | 2.22 | 0.62 | 0.62 | 0.32 | 0.21 | 0.32 | 0.22 | 0.32 | 0.12 | 0.52 | 0.32 | 0.02 | 0.32 | 0.51 | 0.32 | 0.42 | 0.61 | |||
B3LYPultrafine | 0.81 | 0.32 | 0.21 | 0.21 | 0.21 | 0.41 | 0.01 | 0.51 | 0.21 | 0.52 | ||||||||||
B3PW91 | 2.02 | 0.72 | 0.72 | 0.42 | 0.52 | 0.42 | 0.32 | 0.42 | 0.32 | 0.62 | 0.61 | 0.22 | 0.52 | 0.11 | ||||||
mPW1PW91 | 2.02 | 0.72 | 0.72 | 0.52 | 0.42 | 0.42 | 0.42 | 0.42 | 0.32 | 0.72 | 0.71 | 0.22 | 0.52 | 0.61 | 0.81 | |||||
M06-2X | 3.01 | 0.51 | 0.42 | 0.21 | 0.22 | 0.21 | 0.21 | 0.21 | 0.21 | 0.42 | 0.21 | 0.41 | 0.11 | 0.42 | 0.21 | 0.52 | ||||
PBEPBE | 2.12 | 0.72 | 0.72 | 0.42 | 0.52 | 0.42 | 0.22 | 0.32 | 0.22 | 0.52 | 0.51 | 0.12 | 0.32 | 0.31 | 0.42 | |||||
PBEPBEultrafine | 1.01 | 0.52 | 0.21 | 0.31 | 0.21 | 0.51 | 0.01 | 0.51 | 0.31 | 0.61 | ||||||||||
PBE1PBE | 2.71 | 1.01 | 1.01 | 0.61 | 0.52 | 0.51 | 0.51 | 0.51 | 0.51 | 0.81 | 0.71 | 0.31 | 0.71 | 0.61 | 0.91 | |||||
HSEh1PBE | 2.71 | 0.72 | 1.01 | 0.61 | 0.52 | 0.51 | 0.42 | 0.51 | 0.51 | 0.81 | 0.71 | 0.31 | 0.52 | 0.61 | 0.91 | |||||
TPSSh | 0.81 | 0.81 | 0.31 | 0.42 | 0.21 | 0.12 | 0.11 | 0.82 | 0.41 | 0.01 | 0.22 | 0.21 | 0.51 | |||||||
wB97X-D | 1.72 | 0.62 | 0.62 | 0.42 | 0.62 | 0.62 | 0.62 | 0.72 | ||||||||||||
B97D3 | 1.92 | 0.82 | 0.82 | 0.62 | 1.02 | 0.32 | 0.82 | 0.32 | 0.11 | |||||||||||
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 | 2.82 | 1.22 | 1.22 | 1.22 | 1.42 | 0.72 | 0.52 | 1.32 | 0.82 | 1.12 | 0.62 | 0.72 | 0.82 | 1.01 | 0.62 | 0.82 | 1.01 | ||
MP2=FULL | 2.82 | 1.22 | 1.22 | 1.22 | 0.82 | 0.72 | 0.62 | 0.82 | 0.82 | 1.42 | 0.91 | 0.72 | 0.92 | 1.11 | 0.91 | 0.92 | 1.11 | |||
ROMP2 | 4.21 | 0.91 | 0.91 | 0.61 | 0.81 | 0.81 | 0.71 | 1.01 | 1.01 | 1.41 | 0.81 | 0.81 | 1.01 | 0.71 | ||||||
MP3 | 0.52 | 0.52 | 0.71 | 0.81 | 1.01 | |||||||||||||||
MP3=FULL | 0.62 | 0.52 | 0.81 | 0.81 | 1.21 | |||||||||||||||
MP4 | 0.92 | 0.52 | 0.71 | 0.41 | 0.61 | 0.81 | 0.51 | 0.71 | ||||||||||||
MP4=FULL | 1.31 | 0.61 | 0.71 | 0.61 | 0.91 | 0.51 | 1.01 | |||||||||||||
B2PLYP | 3.01 | 0.91 | 0.91 | 0.41 | 0.52 | 0.31 | 0.31 | 0.41 | 0.41 | 0.62 | 0.51 | 0.21 | 0.42 | 0.31 | 0.42 | |||||
B2PLYP=FULL | 3.01 | 0.91 | 0.91 | 0.41 | 0.31 | 0.31 | 0.31 | 0.41 | 0.41 | 0.91 | 0.51 | 0.21 | 0.61 | 0.31 | 0.71 | |||||
B2PLYP=FULLultrafine | 0.11 | 0.11 | 0.01 | |||||||||||||||||
Configuration interaction | CID | 0.92 | 0.92 | 0.92 | 0.72 | 0.82 | ||||||||||||||
CISD | 0.92 | 0.92 | 0.82 | 0.62 | 0.82 | |||||||||||||||
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 | 0.61 | 0.42 | 0.42 | 0.42 | 0.42 | 0.32 | 0.22 | 0.42 | 0.42 | 0.82 | 0.31 | 0.32 | 0.52 | 0.31 | 0.52 | ||||
QCISD(T) | 0.32 | 0.31 | 0.31 | 0.41 | 0.61 | 0.41 | 0.61 | |||||||||||||
QCISD(T)=FULL | 0.41 | 0.31 | 0.41 | 0.71 | 0.61 | 0.41 | 0.81 | 0.61 | ||||||||||||
QCISD(TQ) | 0.41 | 0.31 | 0.51 | 0.61 | 0.61 | 0.41 | 0.71 | |||||||||||||
QCISD(TQ)=FULL | 0.51 | 0.41 | 0.51 | 0.81 | 0.41 | |||||||||||||||
Coupled Cluster | CCD | 1.01 | 0.92 | 0.92 | 0.92 | 0.62 | 0.62 | 0.52 | 0.72 | 0.62 | 1.02 | 0.81 | 0.62 | 0.72 | 0.81 | 1.11 | ||||
CCSD | 0.52 | 0.21 | 0.31 | 0.51 | 0.61 | 0.62 | 0.81 | 0.61 | 0.62 | 0.81 | ||||||||||
CCSD=FULL | 0.52 | 0.51 | 0.51 | 0.61 | 0.72 | 0.91 | 0.61 | 0.72 | 0.91 | |||||||||||
CCSD(T) | 0.32 | 0.31 | 0.31 | 0.51 | 0.61 | 0.61 | 0.41 | 0.61 | 0.51 | |||||||||||
CCSD(T)=FULL | 0.51 | 0.31 | 0.51 | 0.81 | 0.61 | 0.41 | 0.91 | 0.61 | ||||||||||||
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 | 0.82 | 0.72 | 0.92 | 0.72 | 1.12 | 1.12 | 0.92 | ||
density functional | B1B95 | 0.71 | 0.11 | 0.91 | 0.01 | 0.61 | 0.61 | |||
B3LYP | 0.52 | 0.02 | 0.62 | 0.02 | 0.62 | 0.62 | 0.82 | |||
PBEPBE | 1.12 | |||||||||
Moller Plesset perturbation | MP2 | 1.22 | 0.52 | 1.42 | 0.52 | 1.72 | 1.72 | 1.22 |