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Comparison of experiment and theory for aFCCl

Species with coordinate aFCCl
Species Name
CHF2Cl difluorochloromethane
CFCl3 Trichloromonofluoromethane
CF2Cl2 difluorodichloromethane
CF3Cl Methane, chlorotrifluoro-
CH2FCl fluorochloromethane
CHFClBr fluorochlorobromomethane
CFCl chlorofluoromethylene
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z Sadlej_pVTZ
hartree fock HF 1.215 1.315 0.715 0.915 0.515 0.515 1.02 0.415 0.415 0.415 0.314 0.315 0.315 0.415 0.315 0.42 0.415 0.315 0.51 0.213 0.210
density functional LSDA 2.53 0.21 1.23 1.43 1.23 1.23 1.13 0.93 0.93 1.13 1.01 0.92   1.03 0.83   1.03 0.82      
BLYP 1.715 1.515 0.915 0.815 0.715 0.715 0.615 0.515 0.515 0.715 1.01 0.92   0.515 0.415   0.512 0.82      
B1B95 1.615   0.815 0.915 0.612 0.615 0.615 0.515 0.515 0.615 1.11 0.92   0.515 0.415   0.515 0.413      
B3LYP 1.615 1.415 0.815 0.815 0.615 0.615 0.515 0.515 0.85 0.615 0.311 0.415 0.315 0.515 0.415 1.01 0.69 0.315 0.91 0.213 0.210
B3LYPultrafine   2.22     0.615 1.32 0.69 1.02     0.91 0.82   1.02 0.415   1.12 0.415      
B3PW91 2.05 1.315 0.715 0.815 0.615 0.615 0.515 0.515 0.75 0.615 0.91 0.82   0.515 0.415   0.512 0.57      
mPW1PW91 2.05 1.315 1.15 0.815 0.615 0.615 0.515 0.515 0.515 0.615 0.91 0.82   0.515 0.65   0.512 0.72      
M06-2X 3.02 2.62 0.815 2.22 0.715 1.72 1.62 1.42 1.42 0.97 1.31 1.22   1.42 0.67   1.52 0.67      
PBEPBE 2.15 1.415 1.25 1.35 0.715 0.715 0.515 0.515 0.515 0.715 0.411 0.92 0.415 0.515 0.415   1.22 0.59     0.210
PBEPBEultrafine   2.02     0.615 1.42 1.32 1.12     1.11 0.92   1.12 0.92   1.22 0.82      
PBE1PBE 2.82   1.52 1.82 0.615 1.32 1.22 1.02 1.02 1.12 0.91 0.82   1.12 0.82   1.12 0.82      
HSEh1PBE 2.82 1.315 1.52 1.82 0.615 1.32 0.515 1.02 1.02 1.12 0.91 0.82   1.12 0.415   1.12 0.46      
TPSSh 2.92 2.22 1.72 1.92 0.715 1.52 0.615 1.22 1.22 0.715 1.31 1.02   1.22 0.515 1.31 1.42 1.02 1.21    
wB97X-D 2.92 2.12 0.915 1.82 0.615 1.32 0.615 1.02 0.515 1.22 1.01 0.415   0.515 0.515 1.01 1.22 0.415 1.01    
B97D3 2.92 1.015 1.42 1.72 0.715 1.32 0.615 1.02 0.615 1.22 0.415 0.82   1.12 0.515 1.01 1.12 0.415 1.01    
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z Sadlej_pVTZ
Moller Plesset perturbation MP2 1.95 1.315 0.615 0.915 0.615 0.512 0.615 0.415 0.415 0.79 0.71 0.415 0.415 0.415 0.415 0.81 0.69 0.413 0.81 0.213 0.110
MP2=FULL 1.95 1.85 1.05 1.45 0.515 0.515 0.615 0.415 0.55 0.69 0.61 0.72   0.65 0.415 0.71 1.12 0.47 0.71 0.213 0.110
MP3         0.612   0.615       0.81 0.92   0.92 0.72            
MP3=FULL   2.42 1.52 2.02 0.615 1.22 0.615 0.82 0.82 1.12 0.71 0.92   0.92 0.62   1.22 0.72      
MP4   1.95     0.95       0.65   1.11 1.02   1.02 0.82   1.32 1.02      
MP4=FULL   2.32     1.32       0.82   0.91     1.02 0.72   1.32 1.11      
B2PLYP 2.92 2.22 1.52 1.92 0.615 1.32 1.22 0.92 0.92 0.77 0.91 0.82   1.02 0.415   1.12 0.57      
B2PLYP=FULL 2.92 2.22 1.52 1.92 1.32 1.32 1.22 0.92 0.92 1.12 0.81 0.82   1.02 0.72   1.12 0.72      
B2PLYP=FULLultrafine 2.92 2.22 1.52 1.92 0.615 1.32 1.22 0.92 0.92 1.12 0.81 0.82   1.02 0.72   1.12 0.82      
Configuration interaction CID   1.95 1.15 1.45 0.515     0.65     0.71                    
CISD   1.95 1.15 1.45 0.515     0.65     0.71                    
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z Sadlej_pVTZ
Quadratic configuration interaction QCISD   1.315 1.15 1.55 0.79 0.85 0.85 0.65 0.415 0.79 0.91 0.92   0.57 0.57   0.76 0.57      
QCISD(T)         0.79     0.82     1.01 0.92   0.66 0.56   1.22 0.92      
QCISD(T)=FULL         1.22   1.32       0.81     0.92 0.72 1.01 1.22 1.01 0.91    
QCISD(TQ)         1.71   1.51             1.31 1.01   1.51        
QCISD(TQ)=FULL         1.61   1.41             1.21     1.51        
Coupled Cluster CCD   1.95 1.15 1.45 0.515 0.85 0.69 0.65 0.65 0.95 0.81 0.92   0.57 0.46   0.76 0.56      
CCSD         0.615         0.77 0.81 0.92   0.92 0.47 1.01 1.22 0.57 1.01    
CCSD=FULL         0.77         0.67 0.71 0.92   0.92 0.47 0.81 1.22 0.47 0.81    
CCSD(T)         0.615 1.22 1.32 0.82 0.82 1.22 1.01 0.92   0.92 0.82 1.01 1.22 1.21 1.01    
CCSD(T)=FULL         1.22           0.81 0.92   0.92 0.62 0.91 1.22 1.01 0.91    
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z Sadlej_pVTZ

rms differences (calculated - experiment) in degrees
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF       0.210 0.815 0.414 0.915 0.414 0.715 0.715
density functional B1B95         0.513 0.213        
B3LYP       0.210 0.815 0.514 0.815 0.514 0.715 0.715
PBEPBE       0.210            
wB97X-D         1.72 1.51 1.72 1.61 1.72 1.72
Moller Plesset perturbation MP2       0.110 1.115 0.514 1.115 0.614 0.915 0.915
MP2=FULL       0.110            
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.