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Comparison of experiment and theory for aCNC

Species with coordinate aCNC
Species Name
C4H4N2O2 Uracil
C3H7NO dimethylformamide
N(CH3)3 Trimethylamine
C4H5N Pyrrole
C5H5N Pyridine
C5H11N Piperidine
HCONHCH3 N-methylformamide
C4H9N Pyrrolidine
CH3NHCH3 Dimethylamine
C2H5N Aziridine
C3H4N2 1H-Imidazole
C3H3NO Oxazole
C2H3N3 1H-1,2,4-Triazole
C4H4N2 Pyrazine
C2H6N2O2 Dimethylnitroamine
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 4.413 2.417 2.417 3.317 2.318 2.417 1.84 2.617 2.617 2.417 2.713 4.818 2.417 2.516 1.85 2.617 2.517 2.03 0.85
density functional LSDA 3.917 1.917 1.917 2.416 2.316 2.416 2.116 2.316 2.416 2.216   0.91 2.416 2.216   2.016 0.91    
SVWN   5.116     2.317 1.41 4.917 1.31 1.31 1.31   4.917 1.21 1.01   0.81 0.91    
BLYP 5.413 2.616 1.714 2.217 2.318 2.517 2.417 1.414 2.517 2.517   0.81 2.617 2.517   2.414 0.91    
B1B95 4.616 1.616 1.616 2.217 2.117 2.217 2.117 2.317 2.217 2.117   0.11 2.217 2.117   2.117 1.39    
B3LYP 4.913 2.216 2.016 2.217 2.317 2.317 2.317 2.417 2.25 2.218 2.313 4.818 2.417 2.317 2.33 1.410 2.315   0.55
B3LYPultrafine   1.21     2.317 0.01 1.18 0.11       0.51 0.11 1.313   0.51 2.417    
B3PW91 2.54 1.716 1.716 2.317 2.217 2.317 1.414 2.317 2.25 2.217   0.31 2.317 2.217   2.214 0.75    
mPW1PW91 2.64 1.616 2.07 2.317 2.216 2.316 2.216 2.316 2.317 2.217   0.11 2.316 1.312   2.214 0.21    
M06-2X 0.41 2.01 1.212 0.71 4.917 1.01 0.61 0.81 0.81 0.45   0.51 0.91 0.35   0.51 0.25    
PBEPBE 2.84 2.516 2.84 2.34 2.417 2.517 2.417 2.517 2.517 2.417 2.413 0.31 2.814 2.417   0.41 0.46   0.85
PBEPBEultrafine   1.51     2.414 0.21 0.41 0.11       0.31 0.11 0.21   0.41 0.41    
PBE1PBE 0.01 1.71 1.71 0.11 2.217 0.41 0.01 0.31 0.31 0.31   0.01 0.31 0.01   0.11 0.11    
HSEh1PBE 0.01 4.916 1.71 0.21 4.917 0.51 4.917 0.31 0.31 0.31   0.01 0.31 4.917   0.11 0.11    
TPSSh   1.51 1.51 0.01 2.118 0.31 2.218 0.11   2.017   0.21 0.11 2.218   0.31 0.31    
wB97X-D 0.21 1.41 2.217 0.01 2.318 0.31 2.415 0.21 2.418 0.11   2.515 2.415 2.415   0.21 2.515    
B97D3   2.316     2.416       2.517               2.614    
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 7.51 2.816 2.816 2.217 2.118 2.717 2.317 2.218 3.017 2.717   4.818 3.017 1.215   1.510 1.310   1.45
MP2=FULL 7.51 1.612 2.07 1.77 2.617 1.514 1.414 3.017 1.95 1.48   0.71 1.512 1.214   2.04 0.55   1.45
MP3         2.717   2.118         0.81 0.61 0.31          
MP3=FULL   1.31 1.31 0.11 2.118 0.11 2.79 0.21 0.71 0.61   0.81 0.61     0.31 0.21    
MP4   2.16     1.95       2.43     1.01       0.31      
B2PLYP 0.01 1.41 1.41 0.11 4.917 0.41 0.21 0.31 0.21 0.35   0.11 0.31 2.513   0.21 0.45    
B2PLYP=FULL 0.01 1.41 1.41 0.11 0.31 0.41 0.21 0.31 0.21 0.31   0.11 0.31 0.01   0.21 0.21    
B2PLYP=FULLultrafine 0.01 1.41 1.41 0.11 2.314 0.41 0.21 0.31 0.21 0.31   0.11 0.31 0.01   0.21 0.21    
Configuration interaction CID   2.06 2.27 2.77 1.314 0.32 0.42 1.47         0.12            
CISD   1.88 2.27 2.77 1.113 0.34 0.42 1.57         0.12            
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   1.514 1.97 1.77 1.212 1.49 1.48 1.212 1.212 0.35   0.71 1.69 0.35   0.21 0.34    
QCISD(T)         28.23             1.01 0.91     0.41      
Coupled Cluster CCD   1.87 1.87 1.67 1.316 1.67 0.13 1.57 0.41 0.51   0.71 1.59 0.61   0.21 0.21    
CCSD         0.16         0.35   0.81 0.51 0.25   0.21 0.24    
CCSD=FULL         0.15         0.45   0.71 0.51 0.35   0.21 0.25    
CCSD(T)         0.52 0.52           1.01 0.91     0.41      
CCSD(T)=FULL         1.01             1.01       0.41      
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 2.317 2.617 2.317 2.617 2.917 2.917
density functional B1B95 1.913 2.412        
B3LYP 1.917 2.417 2.017 2.417 2.017 2.016
wB97X-D 0.11 0.21 0.11 0.01 0.11 0.11
Moller Plesset perturbation MP2 2.117 3.117 2.317 3.117 2.017 2.017
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.