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Comparison of experiment and theory for aHNC

Species with coordinate aHNC
Species Name
H2NCH2COOH Glycine
NH2CONH2 Urea
NH2CONH2+ Urea cation
C6H5NH2 aniline
CH3NH2 methyl amine
CH3NH2+ methyl amine cation
CH3CH2NH2 Ethylamine
CHONH2 formamide
HNCO Isocyanic acid
C(CH3)3NH2 2-Propanamine, 2-methyl-
C4H5N Pyrrole
C4H9N Pyrrolidine
CH3NHCH3 Dimethylamine
HNCNH diiminomethane
C2H5N Aziridine
CH2NH Methanimine
HNC hydrogen isocyanide
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 4.526 12.126 12.126 9.222 2.026 2.026 0.03 1.926 1.926 2.026 2.126 4.926 2.326 2.028 1.212 2.124 2.028 0.75 0.73
density functional LSDA 5.726 6.626 6.626 8.124 2.428 2.428 2.728 2.628 2.528 2.628   1.25 2.426 2.526   2.326 0.95    
SVWN   7.324     5.126 1.57 5.126 1.47 1.47 1.47   5.328 1.45 0.45   0.85 0.95    
BLYP 7.026 4.026 3.824 4.824 4.926 2.226 1.826 2.024 2.025 2.226   0.65 2.624 2.026   1.825 1.63    
B1B95 5.726 5.728 5.728 6.728 2.128 2.128 2.028 2.028 1.926 2.128   0.75 2.328 1.928   1.925 1.221    
B3LYP 5.926 5.226 5.024 6.226 2.026 2.026 1.928 2.024 0.97 2.026 2.026 5.026 2.226 2.026 1.05 2.020 5.024 1.15 0.63
B3LYPultrafine   1.01     2.125 1.21 2.611 1.01       0.75 2.05 1.923   0.75 2.128    
B3PW91 6.77 5.428 5.326 6.622 2.028 2.126 2.026 2.026 1.39 2.028   0.65 2.326 1.924   1.925 1.113    
mPW1PW91 6.77 5.724 4.816 6.528 2.028 2.126 2.026 2.126 2.027 2.028   0.75 2.426 2.122   1.925 1.27    
M06-2X 6.45 4.15 5.124 3.73 5.026 1.87 1.37 1.77 1.77 1.313   1.47 2.55 1.213   1.05 1.213    
PBEPBE 7.67 4.328 4.39 5.49 2.328 2.228 1.928 2.028 2.127 2.328 1.926 0.65 2.628 2.028   1.27 0.916   0.63
PBEPBEultrafine   0.21     2.424 1.91 0.21 1.51       0.65 2.55 1.35   0.85 0.75    
PBE1PBE 6.75 3.77 3.77 3.53 4.926 1.77 1.27 1.67 1.57 1.77   0.65 2.17 1.37   1.37 0.65    
HSEh1PBE 6.85 7.022 2.13 3.53 5.026 1.67 4.926 1.67 1.57 1.67   0.65 2.17 4.926   1.27 0.65    
TPSSh   3.85 3.85 4.55 4.728 1.65 4.728 1.45   4.728   0.75 2.55 4.728   0.95 0.85    
wB97X-D 6.21 1.91 5.528 5.31 4.728 1.01 4.728 0.91 4.728 1.21   4.728 4.728 4.728 0.31 0.31 4.728 0.11  
B97D3   5.426     4.728       4.728               4.826    
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 8.87 3.926 4.024 4.826 4.728 2.226 2.026 4.728 2.426 1.723   4.926 3.126 1.826 0.91 2.220 1.319 0.61 0.73
MP2=FULL 8.57 4.322 5.015 5.915 1.826 2.224 1.924 2.124 2.47 1.113   2.05 3.320 1.924 0.61 1.59 1.213 0.31 0.73
MP3         2.226   5.124         2.15 3.75 2.05          
MP3=FULL   0.01 0.01 3.11 4.728 1.51 5.022 1.31 1.71 1.61   2.15 3.65 1.65   1.01 0.61    
MP4   3.212 0.61 2.61 1.915     1.52 3.17     2.65 4.25 2.18   2.35 1.85    
MP4=FULL   1.55     2.65       3.25       4.15 2.17   2.25 1.87    
B2PLYP 6.31 0.71 0.71 4.11 5.124 1.31 0.11 1.11 2.03 1.011   0.21 2.01 4.824   0.51 1.113    
B2PLYP=FULL 6.31 1.81 0.71 4.11 0.71 1.31 0.61 1.11 2.03 1.51   0.21 2.01 0.91   0.41 0.21    
B2PLYP=FULLultrafine 6.31 0.71 0.71 4.11 2.325 1.31 0.21 1.11 1.21 1.51   0.21 2.01 0.91   0.41 0.21    
Configuration interaction CID   3.99 4.114 5.414 2.123 1.42 0.22 2.415         2.32            
CISD 9.94 5.714 4.214 5.116 2.024 1.06 0.22 2.514         2.42            
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   3.924 4.915 5.615 2.222 2.619 1.215 2.420 2.516 1.211   2.35 3.620 1.314   2.15 1.113    
QCISD(T)         30.415     1.52       2.65 4.25 2.55   2.45 1.95    
QCISD(T)=FULL         1.91   0.41           3.11 1.61   1.41 1.01    
QCISD(TQ)         1.91   0.61           3.11 1.81   1.41      
QCISD(TQ)=FULL         1.91   0.41           3.11 1.61   1.41      
Coupled Cluster CCD   5.315 5.315 5.617 1.726 2.815 1.310 2.616 2.85 2.25   2.25 3.520 1.98   2.05 1.67    
CCSD         1.014     0.71   1.211   2.35 3.85 1.313   2.17 1.113    
CCSD=FULL         1.111         1.413   2.25 3.75 1.313 1.92 2.15 1.213    
CCSD(T)         1.816 1.06   1.52       1.21 3.93 2.28 1.92 2.57 1.23    
CCSD(T)=FULL         1.91             1.11 3.11 2.07   2.27 1.85    
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 11.928 2.226 8.426 2.026 12.626 13.622
density functional B1B95 9.926 2.226        
B3LYP 6.526 2.426 5.922 2.126 7.126 6.926
wB97X-D 5.51 1.51 4.51 1.31 5.11 5.11
Moller Plesset perturbation MP2 4.326 2.726 4.026 2.626 5.226 5.126
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.