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Comparison of experiment and theory for aHOO

Species with coordinate aHOO
Species Name
HO2- Hydroperoxy anion
HO2 Hydroperoxy radical
HO2+ Hydroperoxy cation
H2O2 Hydrogen peroxide
H2O2+ Hydrogen peroxide cation
H2O3 Hydrogen trioxide
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 aug-cc-pVQZ cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ
hartree fock HF 4.45 3.45 3.45 5.45 4.85 5.05 2.43 5.75 5.45 5.45 7.03 5.25 5.05 5.45 5.65 5.45 5.65 6.93   1.81 1.91
ROHF   0.51 0.51 2.71 1.21 1.51 1.71 2.41 1.81     1.71 1.41 1.61 1.91 1.51 1.81 1.91   1.71 1.81
density functional LSDA 2.65 2.35 2.35 2.25 3.35 3.35 3.85 4.15 3.65 3.85   3.65 3.35 3.75   4.05 4.05     1.51 1.61
SVWN   1.45     3.35 3.35 3.85 4.15 3.65 3.85   5.62 3.45 3.85   4.15 4.05     1.51 1.61
BLYP 2.55 2.25 2.25 2.85 4.45 2.55 2.95 3.05 2.55 3.05   2.65 2.55 2.85   4.03 3.93     0.21 0.51
B1B95 2.55 1.95 1.95 3.35 3.45 3.45 3.85 3.75 3.65 3.85   3.85 3.45 3.95   4.05 4.65     1.21 1.31
B3LYP 2.85 2.05 2.05 3.25 3.15 3.25 3.65 3.85 3.45 3.75 5.13 3.45 3.25 3.65 3.85 3.95 3.85 5.13   0.91 1.11
B3LYPultrafine   1.63     3.15 4.13 4.63 4.73       4.43 3.25 3.65   3.85 5.05     0.91 1.11
B3PW91 3.05 2.05 2.05 3.45 3.35 3.45 3.85 4.05 3.75 3.85   3.65 3.45 3.85   5.03 7.32     1.11 1.31
mPW1PW91 3.15 1.65 1.75 2.55 3.55 3.65 3.95 4.25 3.85 4.05   3.85 3.65 4.05   4.15 4.25     1.11 1.31
M06-2X 2.85 1.85 4.45 3.25 3.75 3.85 4.25 4.45 4.15 4.45   4.15 3.85 4.75   4.35 4.95     1.41 1.51
PBEPBE 2.75 1.75 1.85 1.45 2.85 2.85 3.25 3.45 2.95 3.25 4.43 2.95 2.75 3.15   3.35 3.35     0.61 0.81
PBEPBEultrafine   1.13     2.85 3.53 4.03 4.13       3.83 2.75 3.15   3.35 3.35     0.61 0.81
PBE1PBE 2.65 1.65 1.65 2.55 3.55 3.55 4.05 4.35 3.95 4.05   3.85 3.65 4.05   4.15 4.25     1.21 1.31
HSEh1PBE 2.65 1.65 1.65 2.55 3.55 3.65 3.95 4.25 3.85 4.05   3.85 3.65 4.05   4.15 4.25     1.21 1.41
TPSSh 3.62 1.43 1.43 4.23 4.25 3.73 4.75 4.33 4.82 4.84   4.03 3.73 4.45 5.42 4.43 4.53 5.52   0.61 0.81
wB97X-D 4.02 2.32 2.93 3.92 4.45 5.72 4.15 6.42 4.65 6.32   4.05 3.95 4.65 6.52 6.52 4.85 6.62      
B97D3   4.85     4.35       4.55               4.75        
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 aug-cc-pVQZ cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ
Moller Plesset perturbation MP2 2.85 2.25 2.25 2.85 27.15 2.55 2.65 34.25 2.85 3.65   2.75 2.65 2.95 3.15 2.85 4.05 4.13 4.02 3.73 0.41
MP2=FULL 2.65 1.95 1.95 1.65 3.85 2.55 2.65 3.65 2.95 3.65   2.75 2.65 3.65 3.15 2.85 4.05 4.23 4.02 3.73 0.51
ROMP2 1.61 2.21 2.21 0.71 0.21 0.11 0.51 1.91 0.61 0.51   0.41 0.11 0.11   0.21       0.21 0.51
MP3         3.25   4.45         4.43 4.23 4.73           0.51 0.71
MP3=FULL   2.12 2.12 3.42 4.55 5.12 4.75 6.52 5.72 5.92   4.53 4.23 4.83   5.62 6.22     0.61 0.81
MP4   2.15 1.03 1.73 2.55 0.21 0.11 4.33 2.85     2.65 2.55 2.85   2.75 2.95     0.31 0.01
MP4=FULL   2.15     2.55       2.85       2.55 2.85   2.75 3.05       0.21
B2PLYP 2.03 1.53 1.53 2.23 5.13 3.73 4.13 4.53 4.13 5.33   4.03 3.83 5.53   4.33 5.93     0.31 0.51
B2PLYP=FULL 2.03 6.33 1.53 2.23 5.03 3.73 5.93 4.53 4.13 4.33   4.03 3.83 4.23   4.33 4.53     0.41 0.61
B2PLYP=FULLultrafine 2.92 1.52 1.52 2.62 3.63 4.52 5.02 5.42 5.02 5.22   4.82 4.62 5.22   5.32 5.52        
Configuration interaction CID   1.75 1.75 2.65 3.55 0.61 0.91 4.65         0.61 0.81           0.81 1.01
CISD   1.85 1.85 2.35 3.45 0.51 0.71 4.55         0.41 0.71           0.61 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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ
Quadratic configuration interaction QCISD   2.25 2.35 1.75 4.15 2.95 3.25 3.95 3.35 4.05   3.15 3.05 26.85   3.35 4.45     0.31 0.01
QCISD(T)   3.31 3.31   2.65 0.51 0.21 4.43       2.75 2.65 3.05   2.95 3.25     0.51 0.21
QCISD(T)=FULL         3.33   3.53           3.33 3.93 4.23 3.73 4.23 4.43   0.41 0.11
QCISD(TQ)         3.23   3.43           3.23 3.83 0.11 3.63 0.11        
QCISD(TQ)=FULL         3.23   3.43           3.23 3.93 0.11 3.63 0.11        
Coupled Cluster CCD   1.85 1.85 2.15 4.15 3.15 3.45 4.15 3.65 3.75   3.45 3.25 3.75   3.55 3.95     0.51 0.71
CCSD   2.61 2.61 0.01 4.15 0.21 0.11 4.93   5.23   3.25 3.05 4.15 3.75 3.35 4.45 4.93   0.11 0.31
CCSD=FULL         4.15         5.23   3.25 3.05 4.15 3.85 3.35 4.35 5.03   0.11 0.41
CCSD(T)         2.65 3.33   4.53       2.75 2.65 3.05 3.25 2.95 3.25 4.33 4.02 3.93 0.11
CCSD(T)=FULL         2.65             2.85 2.65 3.15 3.35 2.95 3.35 4.43 4.12 4.03 0.01
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ aug-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 5.55 5.05 5.75 5.15 5.95 5.95
density functional B1B95 5.43 4.83        
B3LYP 3.05 3.45 3.15 3.35 3.35 3.35
wB97X-D 5.02 6.02 5.12 6.02 5.62 5.62
Moller Plesset perturbation MP2 2.25 2.75 2.15 2.65 2.15 2.05
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.