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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
HNCS Isothiocyanic acid
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ Sadlej_pVTZ
hartree fock HF 4.526 13.022 13.022 9.222 2.026 2.026 0.03 1.926 1.926 2.026 2.126 4.926 4.926 2.326 2.026 1.212 2.124 2.026 0.75 0.73
density functional LSDA 3.22 3.38 1.24 2.42 1.48 1.210 1.210 1.29 1.210 1.210   1.11   1.18 0.48   0.68 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 1.924   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 1.926   1.925 1.019    
B3LYP 5.926 5.226 5.024 6.226 2.026 2.026 2.026 2.024 0.89 2.026 2.026 5.026 4.826 2.226 1.924 1.05 2.020 5.222 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 5.99 5.428 5.326 6.622 2.028 2.126 2.026 2.026 1.211 2.028   0.65   2.326 1.924   1.925 1.113    
mPW1PW91 5.99 5.724 4.518 6.824 2.028 2.126 2.222 2.126 2.027 2.028   0.75   2.426 2.318   1.925 1.27    
M06-2X 6.45 4.15 9.026 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 6.79 4.328 4.39 5.49 2.328 2.228 1.928 2.028 2.127 2.328 1.926 0.65 4.826 2.628 2.028   1.27 0.614   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 2.13 2.13 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   4.728   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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ Sadlej_pVTZ
Moller Plesset perturbation MP2 7.89 3.926 4.024 4.826 4.926 2.226 2.026 4.826 2.426 1.723   4.926 4.826 3.126 1.824 0.91 2.220 1.217 0.61 0.73
MP2=FULL 7.59 4.322 5.015 5.915 1.826 2.224 1.924 2.124 2.19 1.113   2.05   3.320 1.922 0.61 1.59 0.911 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 0.13 1.11 2.03 1.011   0.21   2.01 5.022   0.51 0.911    
B2PLYP=FULL 6.31 1.13 0.71 4.11 0.43 1.31 0.43 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 Def2TZVPP 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 1.212   2.15 1.011    
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 1.96   2.05 1.55    
CCSD         1.014     0.71   1.211   2.35   3.85 1.111   2.17 1.011    
CCSD=FULL         1.111         1.413   2.25   3.75 1.111 1.92 2.15 1.011    
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 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       0.73 11.928 2.226 8.426 2.026 12.626 13.622
density functional B1B95         9.926 2.226        
B3LYP       0.63 6.526 2.426 5.922 2.126 7.126 6.926
PBEPBE       0.63            
wB97X-D         5.51 1.51 4.51 1.31 5.11 5.11
Moller Plesset perturbation MP2       0.73 4.326 2.726 4.026 2.626 5.226 5.126
MP2=FULL       0.73            
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.