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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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ Sadlej_pVTZ
hartree fock HF 4.118 6.818 6.818 8.818 4.219 4.718 4.28 5.018 4.518 4.418 5.112 19.315 4.218 4.718 2.95 4.717 4.917 1.12 3.13
density functional LSDA 8.218 5.718 5.718 6.618 3.918 4.018 4.118 4.118 3.918 3.918   1.44 4.118 3.918 3.31 4.017 1.46 3.31  
SVWN   18.717     18.117 1.84 18.117 1.44 1.64 1.84   19.914 2.64 1.54   0.53 0.23    
BLYP 8.318 4.218 4.218 5.018 10.519 3.418 3.618 3.518 3.418 3.418   2.24 3.518 3.319   2.411 2.42    
B1B95 6.818 5.018 5.018 6.418 3.618 3.618 3.916 3.918 3.618 2.215   2.44 3.518 3.718 1.21 2.414 12.512 1.21  
B3LYP 6.918 4.718 4.718 6.118 3.516 3.618 4.018 3.918 4.210 3.518 2.99 19.215 3.518 3.718 1.02 4.115 10.917 1.02 2.13
B3LYPultrafine   2.72     2.216 2.12 2.76 3.42       3.42 1.84 4.711   2.43 4.417    
B3PW91 7.810 4.918 4.918 6.118 2.216 3.618 3.918 3.818 4.110 3.518   2.44 3.518 3.618   2.511 2.55    
mPW1PW91 7.410 5.018 5.612 6.318 2.216 3.618 4.018 3.918 3.518 3.518   2.54 3.518 3.816   2.513 1.95    
M06-2X 5.24 3.04 11.815 5.94 18.117 2.64 3.24 3.24 2.64 2.26   3.14 2.14 2.86   2.63 3.25    
PBEPBE 9.410 4.418 5.210 6.210 2.216 3.518 3.618 3.518 3.418 3.418 2.69 1.74 3.618 3.418 0.51 0.85 4.111 0.51 1.63
PBEPBEultrafine   0.22     3.915 0.12 1.72 1.52       1.42 1.94 1.54   0.93 1.13    
PBE1PBE 8.54 2.14 2.14 4.94 18.017 2.04 2.54 2.54 2.04 1.74   2.44 1.84 2.04   1.63 1.93    
HSEh1PBE 8.54 18.517 2.14 4.94 18.017 2.04 18.117 2.54 2.04 1.74   2.44 1.74 18.017   1.73 2.03    
TPSSh 13.42 1.83 1.83 4.43 10.818 1.33 11.018 2.03 1.32 11.117   2.12 1.13 10.918   1.23 1.63    
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   11.417     11.415       11.415               11.415    
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 Sadlej_pVTZ
Moller Plesset perturbation MP2 6.210 4.218 4.218 5.518 10.619 3.418 4.016 4.218 3.318 3.415   19.115 3.618 11.215 0.91 3.815 12.014 0.71 1.73
MP2=FULL 6.210 4.415 4.811 6.211 10.718 3.617 3.816 4.114 3.910 3.512   1.94 3.715 11.615 0.81 1.45 1.68 0.51 1.73
MP3         3.618   10.918         2.82 1.32 2.22          
MP3=FULL   4.42 4.42 7.82 10.918 2.92 11.417 3.82 1.92 2.12   2.82 1.32 2.32          
MP4   2.910 2.01   1.510     1.21 1.87     1.94 1.84 1.57   1.11 1.01    
MP4=FULL   2.24     2.04       1.84       1.84 1.13   1.11 0.91    
B2PLYP 5.84 2.34 2.34 4.94 18.117 2.14 2.74 2.64 2.04 1.86   2.44 1.84 11.117   2.03 2.75    
B2PLYP=FULL 5.84 4.94 2.34 4.94 2.94 2.14 3.74 2.64 2.04 1.74   2.44 1.84 2.14   2.13 2.23    
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   6.010 5.711 7.411 4.017     4.811                      
CISD   5.910 5.611 7.311 3.917     4.811                      
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 Sadlej_pVTZ
Quadratic configuration interaction QCISD 6.83 4.317 4.712 6.212 3.716 4.012 4.212 4.115 3.612 3.712   2.44 3.813 1.99   1.33 1.75    
QCISD(T)         24.810   0.61 2.53 1.11     2.14 2.17 2.23   2.32 1.52    
QCISD(T)=FULL         2.32   3.12           0.32 1.32          
Coupled Cluster CCD 6.83 4.812 4.812 6.412 10.419 4.112 4.511 4.312 4.010 4.010   2.64 3.813 1.97   1.84 1.54    
CCSD         1.910   1.01 0.81 0.61 1.85   2.54 1.66 1.98 0.51 2.23 2.55    
CCSD=FULL         2.45         1.85   2.83 1.93 2.26 0.41 2.23 2.55    
CCSD(T)         39.010 1.85   2.53       2.14 2.17 1.64 0.91 1.65 1.52 0.71  
CCSD(T)=FULL         3.86             2.14 1.66 1.43 0.81 1.13 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 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)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 8.717 4.317 8.517 4.417 9.117 9.117
density functional B1B95 3.58 3.910        
B3LYP 6.417 3.417 6.118 3.518 6.518 6.418
wB97X-D 7.92 2.62 7.72 2.72 7.92 7.92
Moller Plesset perturbation MP2 5.917 3.516 5.817 3.517 6.018 6.018
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.