IV.D.4. (XII.A.2.) |
Comparison of experiment and theory for aOCCl
Species with coordinate aOCClSpecies | Name |
CH3COCl | Acetyl Chloride |
CCl2O | Phosgene |
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-pCVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.63 | 1.53 | 0.63 | 1.43 | 0.83 | 0.83 | 0.93 | 0.93 | 0.83 | 0.83 | 0.93 | 0.83 | 0.83 | 0.93 | 0.83 | 0.83 | 0.83 | ||
density functional | BLYP | 0.83 | 1.93 | 1.03 | 1.13 | 0.43 | 0.63 | 0.73 | 0.83 | 0.83 | 0.73 | 0.63 | 0.73 | 0.83 | ||||||
B1B95 | 0.63 | 0.73 | 1.03 | 0.53 | 0.53 | 0.63 | 0.63 | 0.73 | 0.53 | 0.63 | 0.53 | 0.73 | 0.73 | |||||||
B3LYP | 0.63 | 1.73 | 0.83 | 1.13 | 0.53 | 0.63 | 0.73 | 0.73 | 0.63 | 0.63 | 0.73 | 0.63 | 0.63 | 0.83 | 0.73 | 0.63 | ||||
B3LYPultrafine | 0.53 | 0.73 | 0.63 | 0.43 | ||||||||||||||||
B3PW91 | 1.63 | 0.73 | 1.13 | 0.53 | 0.53 | 0.73 | 0.73 | 0.63 | 0.63 | 0.53 | 0.73 | 0.63 | ||||||||
mPW1PW91 | 1.63 | 1.03 | 0.53 | 0.53 | 0.73 | 0.73 | 0.73 | 0.53 | 0.63 | 0.53 | 0.73 | |||||||||
M06-2X | 0.53 | 0.63 | 0.73 | 0.22 | 0.73 | 0.83 | ||||||||||||||
PBEPBE | 1.83 | 0.53 | 0.53 | 0.63 | 0.63 | 0.73 | 0.63 | 0.22 | 0.53 | 0.53 | 0.63 | |||||||||
PBEPBEultrafine | 0.53 | |||||||||||||||||||
PBE1PBE | 0.53 | |||||||||||||||||||
HSEh1PBE | 1.63 | 0.53 | 0.63 | 0.53 | ||||||||||||||||
TPSSh | 0.53 | 0.63 | 0.63 | 0.63 | ||||||||||||||||
wB97X-D | 0.73 | 0.73 | 0.83 | 0.83 | 0.73 | 0.83 | 0.73 | 0.73 | ||||||||||||
B97D3 | 1.63 | 0.43 | 0.53 | 0.53 | 0.53 | 0.63 | 0.53 | 0.63 | 0.22 | |||||||||||
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-pCVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 1.83 | 0.83 | 1.13 | 0.43 | 0.33 | 0.53 | 0.43 | 0.33 | 0.63 | 0.43 | 0.33 | 0.43 | 0.53 | 0.63 | 0.33 | ||||
MP2=FULL | 1.83 | 0.43 | 0.33 | 0.53 | 0.43 | 0.63 | 0.33 | 0.53 | 0.12 | 0.63 | 0.33 | |||||||||
MP3 | 0.63 | 0.63 | ||||||||||||||||||
MP3=FULL | 0.73 | 0.83 | ||||||||||||||||||
MP4 | 0.33 | |||||||||||||||||||
B2PLYP | 0.53 | 0.63 | 0.53 | 0.63 | ||||||||||||||||
B2PLYP=FULLultrafine | 0.12 | 0.22 | 0.12 | 0.12 | ||||||||||||||||
Configuration interaction | CID | 0.63 | ||||||||||||||||||
CISD | 0.63 | |||||||||||||||||||
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-pCVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 1.53 | 0.53 | 0.53 | 0.43 | 0.63 | 0.53 | 0.63 | ||||||||||||
Coupled Cluster | CCD | 0.63 | ||||||||||||||||||
CCSD | 0.63 | 0.63 | 0.53 | 0.63 | ||||||||||||||||
CCSD=FULL | 0.63 | 0.63 | 0.53 | 0.63 | ||||||||||||||||
CCSD(T) | 0.32 | 0.02 | ||||||||||||||||||
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-pCVTZ | 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 | 1.23 | 0.83 | 1.33 | 0.83 | 1.23 | 1.23 | 1.13 | ||
density functional | B1B95 | 0.93 | 0.43 | |||||||
B3LYP | 1.03 | 0.63 | 0.93 | 0.53 | 1.03 | 0.93 | 0.63 | |||
PBEPBE | 0.53 | |||||||||
Moller Plesset perturbation | MP2 | 0.83 | 0.43 | 0.83 | 0.43 | 0.83 | 0.93 | 0.53 |