IV.D.4. (XII.A.2.) |
Comparison of experiment and theory for aCOCl
Species with coordinate aCOClSpecies | Name |
CH3OCl | methyl hypochlorite |
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-pVTZ | aug-cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 5.21 | 1.91 | 0.51 | 0.21 | 0.81 | 0.71 | 0.41 | 0.61 | 0.61 | 0.51 | 0.71 | 0.71 | 0.31 | 0.21 | |||
ROHF | 1.91 | 0.51 | 0.21 | 0.81 | 0.71 | 0.41 | 0.61 | 0.61 | 0.71 | 0.31 | ||||||||
density functional | LSDA | 8.01 | 4.31 | 4.31 | 3.61 | 3.31 | 3.21 | 2.71 | 3.11 | 3.01 | 3.21 | 3.01 | ||||||
BLYP | 7.21 | 4.91 | 4.01 | 3.31 | 0.91 | 2.71 | 2.31 | 2.61 | 2.51 | 2.51 | 2.61 | 2.41 | ||||||
B1B95 | 7.21 | 3.61 | 3.01 | 2.71 | 2.71 | 2.21 | 2.61 | 2.51 | 2.51 | 2.61 | 2.51 | |||||||
B3LYP | 7.01 | 4.41 | 3.41 | 2.81 | 2.41 | 2.41 | 1.81 | 2.31 | 2.21 | 2.01 | 2.01 | 2.31 | 2.01 | 0.91 | ||||
B3LYPultrafine | 2.41 | 0.91 | ||||||||||||||||
B3PW91 | 7.01 | 4.61 | 3.51 | 2.81 | 2.51 | 2.41 | 2.01 | 2.41 | 2.21 | 2.31 | 2.31 | 2.21 | ||||||
mPW1PW91 | 7.01 | 4.51 | 3.41 | 2.71 | 2.51 | 2.41 | 2.01 | 2.41 | 2.31 | 2.31 | 2.41 | 2.31 | ||||||
M06-2X | 7.21 | 4.41 | 3.11 | 2.81 | 2.61 | 2.61 | 2.21 | 2.41 | 2.41 | 2.41 | 1.91 | 2.61 | 2.31 | |||||
PBEPBE | 7.41 | 5.31 | 4.31 | 3.41 | 3.01 | 3.01 | 2.51 | 2.91 | 2.81 | 2.81 | 2.91 | 2.81 | ||||||
HSEh1PBE | 7.11 | 4.61 | 3.51 | 2.81 | 2.61 | 2.51 | 2.11 | 2.41 | 2.31 | 2.31 | 2.41 | 2.31 | ||||||
TPSSh | 1.91 | 1.31 | 2.01 | 1.91 | ||||||||||||||
wB97X-D | 0.81 | 1.81 | 1.21 | 1.41 | 1.51 | 1.21 | 1.71 | 1.61 | ||||||||||
B97D3 | 5.01 | 2.81 | 2.31 | 2.61 | 2.11 | 2.51 | 2.51 | 2.31 | 2.31 | |||||||||
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 | aug-cc-pVTZ | aug-cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 7.31 | 5.31 | 4.61 | 3.61 | 2.51 | 3.51 | 3.01 | 2.51 | 3.41 | 3.71 | 3.41 | 3.61 | 3.71 | ||||
MP2=FULL | 7.31 | 5.31 | 4.61 | 3.71 | 3.41 | 3.41 | 3.01 | 3.31 | 3.41 | 3.61 | 3.61 | 3.81 | ||||||
MP3 | 3.01 | 2.31 | ||||||||||||||||
MP3=FULL | 2.21 | 1.81 | ||||||||||||||||
MP4 | 5.81 | 3.61 | 3.71 | |||||||||||||||
B2PLYP | 2.61 | |||||||||||||||||
B2PLYP=FULLultrafine | 2.91 | 2.81 | 2.71 | 2.61 | 2.51 | |||||||||||||
Configuration interaction | CID | 4.11 | 3.11 | 2.41 | 2.31 | 2.21 | ||||||||||||
CISD | 4.31 | 3.21 | 2.61 | 2.41 | 2.31 | |||||||||||||
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 | aug-cc-pVTZ | aug-cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 5.21 | 4.11 | 3.51 | 3.11 | 3.11 | 2.71 | 3.01 | 3.11 | 3.11 | 3.21 | 3.11 | ||||||
QCISD(T) | 3.51 | 3.81 | 3.61 | |||||||||||||||
Coupled Cluster | CCD | 4.81 | 4.01 | 3.11 | 2.91 | 3.01 | 2.61 | 2.81 | 2.91 | 2.91 | 3.11 | 2.91 | ||||||
CCSD | 3.11 | 3.21 | 3.01 | |||||||||||||||
CCSD(T) | 3.51 | 3.81 | 3.61 | |||||||||||||||
CCSD(T)=FULL | 3.51 | 3.81 | 3.61 | |||||||||||||||
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 | aug-cc-pVTZ | 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 | 0.11 | 1.21 | 0.31 | 1.21 | 0.21 | 0.11 | 0.71 | ||
density functional | B3LYP | 2.41 | 2.61 | 2.51 | 2.61 | 2.61 | 2.51 | 1.01 | ||
PBEPBE | 1.61 | |||||||||
Moller Plesset perturbation | MP2 | 2.81 | 3.71 | 3.31 | 3.71 | 3.11 | 3.11 | 3.31 |