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Comparison of experiment and theory for aOClO

Species with coordinate aOClO
Species Name
HClO4 perchloric acid
ClFO3 Perchloryl fluoride
OClO- Chlorine dioxide anion
OClO Chlorine dioxide
OClO+ Chlorine dioxide cation
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
hartree fock HF 18.410 17.810 6.610 12.37 6.510 6.510 8.46 6.510 6.510 6.510 0.64 6.610 6.610 6.410 1.51 6.510 6.410 6.410 8.46 8.26
ROHF   6.91 0.41   0.81 0.81 1.21 1.41         1.61 1.91            
density functional LSDA 7.510 6.810 6.810 7.010 6.810 6.810 6.810 6.810 6.810 6.710   8.86 6.810 6.710   6.810 8.66 8.56 8.86 8.56
SVWN   7.110     6.810 8.76 6.810 8.86 8.86 8.66   0.610 8.86 8.66   8.86 8.66 8.56 8.86 8.56
BLYP 7.210 7.010 6.910 6.810 6.710 6.810 6.810 6.810 6.810 6.710   8.86 6.910 6.710   0.64   8.66 8.86 8.66
B1B95 8.210 6.810 6.810 7.010 6.710 6.710 6.710 6.710 6.710 6.610   8.76 6.810 6.610   6.710 6.610 8.56 8.76 8.56
B3LYP 8.110 7.110 6.810 7.010 6.810 6.710 6.710 6.710 8.17 6.610 0.44 6.710 6.810 6.610   8.07 6.610 6.610 8.76 8.56
B3LYPultrafine         6.810   0.61             0.44     6.410      
B3PW91 9.57 7.110 6.810 7.010 6.710 6.710 6.710 6.710 8.07 6.610   8.76 6.810 6.610   0.54 0.51 8.56 8.76 8.56
mPW1PW91 9.87 7.110 8.17 7.010 6.710 6.710 6.710 6.710 6.710 6.610   8.76 6.810 6.610   6.710 8.56 8.46 8.76 8.46
M06-2X 11.96 9.26 6.710 9.36 6.710 8.66 8.66 8.76 8.66 7.97   8.76 8.76 7.97   8.66 7.97 8.46 8.76 8.46
PBEPBE 8.77 8.47 8.86 8.96 6.810 6.810 6.810 6.810 6.810 6.710 0.54 8.86 6.810 6.710   8.86 8.66 8.66 8.86 8.66
PBEPBEultrafine         1.44                              
PBE1PBE 9.46 8.76 8.76 9.06 6.710 8.66 8.66 8.76 8.76 8.56   8.76 8.76 8.56   8.66 8.56 8.46 8.76 8.46
HSEh1PBE 9.46 0.910 8.76 9.06 6.710 8.66 6.710 8.76 8.76 8.56   8.76 8.76 0.710   8.66 8.56 8.46 8.76 8.46
TPSSh         6.710   6.610     6.610       6.510            
wB97X-D     7.010   6.710   6.610   6.710     6.710 6.610 6.510     6.410      
B97D3   6.710     6.710       6.610               6.410      
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 cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
Moller Plesset perturbation MP2 11.71 7.110 7.010 6.910 6.910 6.910 6.910 6.910 6.910 8.17   6.910 7.010 6.710   8.17 6.710 6.710 8.96 8.66
MP2=FULL 1.01 8.47 8.86 8.86 6.910 6.910 6.810 6.910 8.27 8.07   8.86 8.37 6.810   8.17 8.07 6.710 8.96 8.66
MP3         6.710   6.710                          
MP3=FULL         6.710   6.610                          
MP4         8.37       8.96         8.17       8.66   8.66
B2PLYP         1.110   1.61   1.61 1.31       0.54     0.01      
B2PLYP=FULL   1.61     3.31   2.21                          
B2PLYP=FULLultrafine         1.34                              
Configuration interaction CID   9.36 8.76 9.56 6.610     8.66                        
CISD   9.36 8.76 9.46 6.610     8.66                        
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 cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
Quadratic configuration interaction QCISD   7.89 8.86   8.17 8.76 8.07 8.07 6.810 7.97   8.76 8.17 7.97   8.66 7.97 8.56 8.86 8.56
QCISD(T)         8.17   0.76   0.56     8.86 8.96 8.66       8.66 8.96 8.66
Coupled Cluster CCD   9.46 8.76 9.36 6.710 8.76 8.66 8.66 8.76 8.56   8.76 8.76 8.56         8.76  
CCSD         6.710         0.11     8.86 7.97     1.21 8.56 8.86 8.56
CCSD=FULL         1.41         0.01       0.71     1.21      
CCSD(T)         6.810   0.76   0.56     8.86 8.96 8.66       8.66 8.96 8.66
CCSD(T)=FULL         8.76             8.86 8.96 8.66       8.66   8.66
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 cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ

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 10.710 6.610 10.410 6.510 11.910 11.910
density functional B1B95 2.14 0.54        
B3LYP 6.910 6.810 6.910 6.710 6.910 6.810
Moller Plesset perturbation MP2 8.27 7.010 6.810 6.910 8.27 6.710
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.