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Comparison of experiment and theory for aHCN

Species with coordinate aHCN
Species Name
C3H7NO dimethylformamide
HCN- Hydrogen cyanide anion
HCN Hydrogen cyanide
HCN+ hydrogen cyanide cation
CHONH2 formamide
CH2NOH formaldoxime
N(CH3)3 Trimethylamine
CH3NO2 Methane, nitro-
CH3CHNOH Acetaldoxime
C4H5N Pyrrole
CH3NHCH3 Dimethylamine
C2H5N Aziridine
C3H4N2 1H-Pyrazole
C3H3NO Isoxazole
C3H3NO Oxazole
C2H3N3 1H-1,2,4-Triazole
C4H4N2 Pyridazine
C4H4N2 1,3-Diazine
C4H4N2 Pyrazine
CH3NC methyl isocyanide
CH2NH Methanimine
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 cc-pCVDZ Sadlej_pVTZ
hartree fock HF 4.153 3.460 3.460 3.560 3.860 3.860 4.616 3.860 3.860 3.860 3.251 3.760 3.860 3.861 1.125 3.760 3.861 1.512   0.715
density functional LSDA 4.260 3.760 3.760 3.661 3.861 3.861 3.861 3.861 3.861 3.861   8.94 3.960 3.860   3.860 8.84      
SVWN   3.758     3.959 8.15 3.759 8.15 8.05 8.15   3.059 9.14 8.94   8.84 8.84      
BLYP 4.253 3.660 2.950 3.760 3.960 3.860 3.761 3.050 3.860 3.960   8.84 3.960 3.861   3.150 1.03      
B1B95 4.160 3.661 3.661 3.661 3.861 3.861 3.861 3.861 3.860 4.058   9.04 3.961 3.861   3.957 3.139      
B3LYP 4.153 3.660 3.660 3.660 3.860 3.860 3.761 3.860 5.014 3.860 3.348 3.760 3.960 3.861 1.712 16.039 3.659 0.95   0.715
B3LYPultrafine   9.23     3.860 10.43 4.022 10.43       8.84 9.04 3.145   8.84 3.861      
B3PW91 5.814 3.661 3.661 3.661 3.861 3.861 3.051 3.861 4.915 3.961   9.04 3.961 3.860   3.250 0.828      
mPW1PW91 5.814 3.661 4.019 3.661 3.861 3.861 3.861 3.861 3.861 3.961   9.04 3.961 3.044   4.051 8.05      
M06-2X 9.74 7.94 2.746 7.15 3.861 8.15 8.05 8.15 8.15 3.529   8.05 9.14 3.429   8.94 3.429      
PBEPBE 5.914 3.661 4.815 4.615 3.961 3.961 3.861 3.861 3.861 3.961 3.348 9.04 4.252 3.861   8.05 3.233     0.815
PBEPBEultrafine   9.53     4.150 10.63 10.43 10.63       9.04 9.24 9.04   8.94 8.94      
PBE1PBE 9.94 7.25 7.25 7.35 3.861 8.35 8.15 8.25 8.25 8.35   9.04 8.35 8.15   8.15 9.04      
HSEh1PBE 9.94 3.761 7.25 7.35 3.859 8.25 3.761 8.25 8.15 8.25   9.04 8.25 3.861   8.05 9.04      
TPSSh   8.14 8.14 8.24 3.861 9.24 3.761 9.24   3.058   9.04 9.24 3.761   9.04 9.04      
wB97X-D 2.02 1.42 3.761 1.12 3.861 1.12 3.954 1.02 3.861 1.12   3.954 3.954 3.954 1.02 0.82 3.954 1.02    
B97D3   3.858     3.959       3.959               4.051      
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 cc-pCVDZ Sadlej_pVTZ
Moller Plesset perturbation MP2 7.67 3.660 3.660 3.560 2.961 3.860 3.760 2.961 3.860 3.861   3.860 3.960 2.951 0.43 3.139 1.139 0.43   0.415
MP2=FULL 7.67 2.843 4.218 4.018 3.860 3.150 3.050 3.859 5.214 3.435   9.24 3.143 3.043 0.43 5.611 3.429 0.43 0.01 0.415
MP3         3.957   3.761         9.14 9.34 9.24            
MP3=FULL   1.72 1.72 1.32 3.761 1.12 4.245 0.92 0.92 1.02   9.14 9.34 9.24   0.72 0.82      
MP4   4.319 0.81   19.430     1.33 5.911     9.14 9.34 7.56   9.04 9.14      
MP4=FULL   8.74     0.83       9.24       9.34 8.15   9.04 8.05      
B2PLYP 11.33 9.23 9.23 9.33 3.858 10.53 10.33 10.53 9.14 3.628   10.33 10.63 4.053   10.33 3.429      
B2PLYP=FULL 11.33 9.23 9.23 9.33 10.53 10.53 10.33 10.53 9.14 10.63   10.33 10.63 10.43   10.33 10.33      
B2PLYP=FULLultrafine 1.92 1.52 1.52 1.22 3.249 1.12 0.82 0.92 0.92 1.02   0.92 0.92 0.92   0.72 0.82      
Configuration interaction CID   4.018 4.018 3.818 3.049 0.74 0.74 4.320         0.74              
CISD   3.228 4.018 3.719 2.847 0.614 0.74 4.518         0.74              
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 cc-pCVDZ Sadlej_pVTZ
Quadratic configuration interaction QCISD 0.13 2.850 4.019 3.819 2.945 3.629 3.431 3.043 3.537 3.628   9.24 3.631 3.529   9.04 3.429      
QCISD(T)         35.819   0.33 1.15 0.23     9.14 9.34 9.14   0.53 0.63      
QCISD(T)=FULL         1.12   0.82           0.92 0.82   0.62 0.82      
Coupled Cluster CCD 0.13 3.919 3.919 3.720 3.050 4.419 5.312 4.321 7.07 7.07   9.14 3.631 6.58   9.04 8.15      
CCSD         3.332     1.13   0.827   9.24 9.44 3.529   0.54 0.728 0.01    
CCSD=FULL         3.628         0.828   9.24 9.44 3.529 0.12 9.04 3.429      
CCSD(T)         22.322 0.815 0.34 1.15 0.24     9.14 9.34 9.24 0.22 0.53 0.63      
CCSD(T)=FULL         9.24             9.14 9.34 8.25   0.54 0.63      
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 cc-pCVDZ 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 3.461 3.760 3.560 3.760 3.560 3.560
density functional B1B95 3.251 3.251        
B3LYP 3.660 3.860 3.660 3.760 3.660 2.754
wB97X-D 0.92 1.02 0.82 1.02 1.22 1.12
Moller Plesset perturbation MP2 3.560 3.760 3.560 3.760 3.560 3.560
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.