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Comparison of experiment and theory for aHOC

Species with coordinate aHOC
Species Name
H2NCH2COOH Glycine
C3H8O2 Propylene glycol
CH3CH2OH Ethanol
HCOOH Formic acid
CH3OH- Methyl alcohol anion
CH3OH Methyl alcohol
CH3OH+ Methyl alcohol cation
C4H10O Ethanol, 1,1-dimethyl-
CF3COOH trifluoroacetic acid
HOCH2COOH Hydroxyacetic acid
C3H6O 2-Propen-1-ol
C2H6O2 1,2-Ethanediol
C6H5OH phenol
C2H2O4 Oxalic Acid
C3H8O2 1,3-Propanediol
CH2CHOH ethenol
HOCO Hydrocarboxyl radical
HOCO+ Hydrocarboxyl 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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ Sadlej_pVTZ
hartree fock HF 4.019 6.719 6.719 8.719 4.120 4.619 4.19 4.919 4.419 4.319 5.112 18.716 5.216 4.219 4.619 2.95 4.618 4.818 1.12 3.13
density functional LSDA 7.14 6.611 10.64 12.04 4.69 4.69 4.511 5.09 4.69 4.59   0.83   4.69 4.69 3.31 5.56 2.03 3.31  
BLYP 8.219 4.119 4.119 4.819 10.519 3.319 3.619 3.419 3.319 3.319   2.05   3.419 3.320   2.411 2.42    
B1B95 6.719 4.919 4.919 6.319 3.519 3.519 3.817 3.819 3.519 2.216   2.25   3.419 3.619 1.21 2.315 12.013 1.21  
B3LYP 6.919 4.619 4.619 5.919 3.417 3.519 3.919 3.819 4.011 3.419 2.99 18.616 11.317 3.419 3.619 1.02 4.016 10.618 1.02 2.13
B3LYPultrafine   2.23     2.217 1.73 2.67 2.83       2.83   1.75 4.512   2.24 4.318    
B3PW91 7.711 4.719 4.719 6.019 2.117 3.519 3.819 3.719 3.911 3.419   2.25   3.419 3.519   2.511 2.55    
mPW1PW91 7.311 4.819 5.413 6.219 2.217 3.519 3.919 3.819 3.519 3.419   2.25   3.419 3.717   2.414 1.86    
M06-2X 5.35 2.75 11.617 5.65 17.618 2.45 3.05 2.95 2.45 2.17   2.85   1.95 2.77   2.44 3.06    
PBEPBE 9.211 4.319 4.911 5.911 2.217 3.419 3.519 3.419 3.319 3.319 2.69 1.55 11.415 3.519 3.319 0.51 0.76 3.912 0.51 1.63
PBEPBEultrafine   0.83     3.816 0.33 1.43 1.23       1.13   1.75 1.45   0.84 1.04    
PBE1PBE 8.15 1.95 1.95 4.65 17.518 1.85 2.45 2.35 1.85 1.55   2.25   1.65 1.95   1.54 1.84    
HSEh1PBE 8.15 19.218 1.95 4.65 17.518 1.85 17.518 2.35 1.85 1.55   2.25   1.65 18.718   1.64 1.84    
TPSSh 13.42 1.64 1.64 3.94 10.519 1.14 10.719 1.74 1.32 11.117   1.83   0.94 10.619   1.24 1.44    
wB97X-D 7.62 4.02 11.617 7.52 4.416 2.52 3.814 3.72 4.516 2.12   3.614   3.814 4.318   2.82 4.716    
B97D3   11.517     11.215   11.117   11.215   11.315       11.017     11.115    
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 Sadlej_pVTZ
Moller Plesset perturbation MP2 6.211 4.119 4.119 5.419 11.620 3.419 3.917 6.919 3.219 6.916   18.516 4.416 3.519 2.415 0.91 3.616 11.615 0.71 1.73
MP2=FULL 6.211 4.216 4.612 6.012 3.618 3.518 3.717 3.915 3.711 7.513   1.75   3.616 11.216 0.81 1.36 8.19 0.51 1.73
MP3         3.519   10.619         2.33   1.13 1.83          
MP3=FULL   4.42 4.42 7.82 10.619 2.92 11.118 3.82 1.92 2.12   2.33   1.13 1.93          
MP4   2.910 2.01   1.411     1.21 1.88     1.94   1.85 1.48   0.92 1.01    
MP4=FULL   2.24     2.04       1.84         1.84 1.13   0.92 0.91    
B2PLYP 5.95 2.15 2.15 4.65 17.518 1.95 2.55 2.45 1.85 1.77   2.25   1.65 10.818   1.94 2.56    
B2PLYP=FULL 5.95 4.45 2.15 4.65 2.65 1.95 3.35 2.45 1.85 1.65   2.25   1.65 1.95   1.94 2.04    
B2PLYP=FULLultrafine 6.32 3.02 3.02 6.72 3.815 2.12 3.32 3.22 1.92 1.62   2.82   0.92 2.22   2.52 2.72    
Configuration interaction CID   5.711 5.412 7.112 3.818     4.712                        
CISD   5.611 5.412 7.112 3.818     4.612                        
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 Sadlej_pVTZ
Quadratic configuration interaction QCISD 6.83 4.218 4.513 6.013 3.617 3.813 4.113 3.916 3.513 3.513   2.15   3.714 1.810   1.24 1.66    
QCISD(T)         23.711   0.61 2.53 1.11     1.95   2.08 2.23   1.93 1.52    
QCISD(T)=FULL         1.93   3.12             1.03 1.32          
Coupled Cluster CCD 6.83 4.613 4.613 6.213 10.120 3.913 4.312 4.213 3.811 3.811   2.35   3.714 1.88   1.75 1.45    
CCSD         1.911   1.01 0.81 0.61 1.85   2.25   1.57 1.89 0.51 1.94 2.36    
CCSD=FULL         2.26         1.85   2.44   1.64 2.17 0.41 2.04 2.36    
CCSD(T)         37.211 1.85   2.53       1.95   2.18 1.64 0.91 1.65 1.52 0.71  
CCSD(T)=FULL         3.86             2.14   1.66 1.43 0.81 1.04 0.81 0.51  
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 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       3.13 8.618 4.218 8.418 4.318 9.018 9.018
density functional B1B95         3.58 3.910        
B3LYP       2.13 6.318 3.318 6.019 3.419 6.419 6.319
PBEPBE       1.63            
wB97X-D         7.92 2.62 7.72 2.72 7.92 7.92
Moller Plesset perturbation MP2       1.73 5.718 3.417 5.618 3.418 5.919 5.919
MP2=FULL       1.73            
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.