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Comparison of experiment and theory for aOCCl

Species with coordinate aOCCl
Species Name
CH3COCl Acetyl Chloride
CCl2O Phosgene
The small subscript is the number of angles with completed calculations.
Click on an entry for a histogram of the difference distribution.
rms differences (calculated - experiment) in degrees
Methods with predefined basis sets

rms differences (calculated - experiment) in degrees
Methods with standard basis sets
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
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
density functional LSDA 0.93 1.83 0.93 0.93 0.43 0.43 0.53 0.53 0.63 0.53     0.43 0.53 0.63    
SVWN   1.73     0.43   0.53         0.53          
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 1.63 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     0.73   0.63         0.73       0.73   0.83  
PBEPBE   1.83     0.53 0.53 0.63 0.63 0.73 0.63 0.53   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   0.73     0.43       0.53             0.53  
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
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 0.53 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         0.43                        
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
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

rms differences (calculated - experiment) in degrees
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 1.23 0.83 1.33 0.83 1.23 1.23
density functional B1B95 0.93 0.43        
B3LYP 1.03 0.63 0.93 0.53 1.03 0.93
Moller Plesset perturbation MP2 0.83 0.43 0.83 0.43 0.83 0.93
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.