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Comparison of experiment and theory for aCCN

Species with coordinate aCCN
Species Name
H2NCH2COOH Glycine
CH3CH(NH2)COOH Alanine
CH3CONH2 Acetamide
C4H4N2O2 Uracil
CH3CH2NH2 Ethylamine
C2H8N2 Ethylenediamine
CH3CHNOH Acetaldoxime
C3H2N2 Malononitrile
C4H5N Pyrrole
C4H4N2 Succinonitrile
C5H5N Pyridine
C5H11N Piperidine
C4H9N Pyrrolidine
C3H4N2 1H-Pyrazole
C3H3NO Isoxazole
C3H4N2 1H-Imidazole
C3H3NO Oxazole
C4H4N2 Pyridazine
C4H4N2 1,3-Diazine
C4H4N2 Pyrazine
C2N2 Cyanogen
C2N2+ Cyanogen cation
C4H5N (E)-2-Butenenitrile
C4H5NO Isoxazole, 5-methyl-
C4H5NO 3-Methylisoxazole
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 Sadlej_pVTZ
hartree fock HF 1.632 1.635 1.635 1.735 1.736 1.735 0.43 1.735 1.735 1.735 1.735 1.836 1.735 1.731 0.33 1.735 1.834 0.32
density functional LSDA 2.635 1.935 1.935 1.833 1.933 1.933 1.933 1.933 1.933 1.833     1.933 1.833   1.833    
SVWN   2.031     1.933   2.133         2.036 0.02          
BLYP 1.630 1.933 2.223 1.835 2.036 1.835 1.934 2.323 1.835 1.835   0.02 1.935 1.834   1.835 0.02  
B1B95 1.932 1.833 1.833 1.735 1.835 1.835 1.835 1.835 1.835 1.735     1.835 1.735   1.735 2.316  
B3LYP 1.832 1.833 1.833 1.735 1.835 1.835 1.835 1.835 2.89 1.736 1.230 2.035 1.835 1.835   2.513 1.833 0.32
B3LYPultrafine         1.133   0.719             1.830     1.935  
B3PW91 0.64 1.833 1.833 1.735 1.835 1.835 2.123 1.933 2.89 1.835     1.835 1.835   1.835 2.05  
mPW1PW91 3.16 1.733 2.215 1.635 1.833 1.833 1.833 1.833 1.835 1.735     1.933 2.417   1.835    
M06-2X     2.219   1.935         2.05   0.02   2.05     2.05  
PBEPBE 0.74 1.933 3.47 3.27 1.935 1.835 1.935 1.935 1.835 5.935 1.834   1.935 1.835   3.27 3.67 1.02
PBEPBEultrafine         1.835             0.02            
PBE1PBE         1.835     0.02 0.02               0.02  
HSEh1PBE   1.933 0.02   2.032   2.035           0.02 1.935     0.02  
TPSSh         1.936   1.936     1.836       1.936        
wB97X-D     1.934   1.736   1.736   1.736     1.736 1.736 1.736     1.736  
B97D3   2.034     2.034       1.936               1.935  
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 Sadlej_pVTZ
Moller Plesset perturbation MP2 0.74 1.733 1.733 1.735 1.836 1.735 1.835 1.836 1.735 1.832   1.936 1.835 1.928   2.613 2.118 1.02
MP2=FULL 0.74 2.317 2.215 2.215 1.835 2.023 2.023 1.734 2.79 2.810     2.417 2.025     1.85 0.92
MP3         1.735   1.836           0.02          
MP3=FULL         1.836   2.222             0.02        
MP4   2.113 3.51   3.08                          
B2PLYP         2.033         2.05   0.02   2.124     2.05  
B2PLYP=FULL   0.02                                
B2PLYP=FULLultrafine         1.735 0.02           0.02            
Configuration interaction CID   2.012 2.015 2.115 1.822 0.25 0.35 2.215 0.43       0.25          
CISD   2.012 2.015 2.115 1.822 0.25 0.35 2.215 0.43       0.25          
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 Sadlej_pVTZ
Quadratic configuration interaction QCISD 0.92 1.925 2.215 2.315 2.219 2.415 1.210 2.416 0.825 1.67     2.614 1.95     1.95  
QCISD(T)         3.67             0.02 0.02          
QCISD(TQ)                               0.02    
Coupled Cluster CCD 0.82 2.316 2.215 2.315 1.927 2.415 2.512 2.415 0.14 0.04     2.614          
CCSD         3.37         1.95       1.95     1.95  
CCSD=FULL         1.95         2.05       2.05     1.95  
CCSD(T)         3.07               0.02          
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 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 1.634 1.634 1.634 1.734 1.734 1.635
density functional B1B95 1.535 1.733        
B3LYP 1.535 1.634 1.635 1.734 1.635 1.635
wB97X-D     0.02      
Moller Plesset perturbation MP2 1.535 1.634 1.635 1.734 1.635 1.635
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.