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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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ Sadlej_pVTZ
hartree fock HF 3.154 2.960 3.057 2.961 3.061 3.061 1.217 3.061 3.061 3.061 3.251 2.961 3.154 3.061 3.158 1.125 2.961 3.061 1.512   0.715
density functional LSDA 6.011 4.618 5.413 6.011 4.424 4.619 4.619 5.017 4.619 4.519   0.52   4.718 4.818   4.718 0.65      
BLYP 3.253 3.157 1.950 3.061 3.161 3.158 2.962 1.751 3.061 3.161   0.95   3.161 3.061   3.150 1.03      
B1B95 3.258 2.962 2.962 2.962 3.062 3.062 2.962 3.062 3.061 3.159   0.75   3.062 3.061   3.058 1.239      
B3LYP 3.153 3.060 3.060 3.061 3.158 3.158 3.060 3.061 1.517 3.061 3.348 3.061 3.061 3.161 3.158 1.712 16.237 2.859 0.95   0.715
B3LYPultrafine   1.54     3.061 0.94 1.223 0.84       0.85   0.75 1.646   0.75 3.062      
B3PW91 2.317 3.061 3.061 3.062 3.062 3.062 1.552 3.062 1.518 3.062   0.75   3.162 3.061   3.250 0.828      
mPW1PW91 2.217 3.058 1.722 3.061 3.158 3.061 3.061 3.061 3.062 3.062   0.75   3.161 1.144   3.152 0.66      
M06-2X 1.25 1.35 2.960 1.06 2.962 0.66 0.66 0.66 0.66 0.730   0.66   0.65 0.730   0.55 0.630      
PBEPBE 2.517 3.061 2.216 1.616 3.062 3.162 3.062 3.062 3.062 3.162 3.348 0.85 3.161 3.353 3.062   0.66 0.830     0.815
PBEPBEultrafine   1.44     3.251 1.04 0.84 0.84       0.85   0.85 0.75   0.75 0.75      
PBE1PBE 1.35 1.36 1.36 0.96 3.062 0.76 0.66 0.76 0.76 0.86   0.75   0.76 0.66   0.66 0.75      
HSEh1PBE 1.35 3.061 1.36 1.06 2.960 0.76 2.962 0.76 0.76 0.86   0.75   0.76 3.062   0.66 0.75      
TPSSh   1.25 1.25 1.15 2.962 0.85 2.962 0.75   3.058   0.85   0.75 2.962   0.75 0.75      
wB97X-D 2.02 1.42 3.161 1.12 3.062 1.12 3.055 1.02 3.062 1.12   3.055   3.055 3.155 1.02 0.82 3.055 1.02    
B97D3   3.259     3.160   3.060   3.160   3.155       3.153     3.152      
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 cc-pCVDZ Sadlej_pVTZ
Moller Plesset perturbation MP2 0.910 2.960 2.960 2.961 12.361 2.961 2.960 12.361 2.961 3.062   2.961 3.054 3.061 1.351 0.43 1.137 15.039 0.43   0.415
MP2=FULL 0.910 1.443 1.819 1.419 2.961 1.651 1.551 2.960 1.517 1.336   0.55   1.244 1.243 0.43 1.612 0.729 0.43 0.01 0.415
MP3         3.058   2.961         0.65   0.65 0.65            
MP3=FULL   1.72 1.72 1.32 2.962 1.12 3.146 0.92 0.92 1.02   0.65   0.65 0.65   0.72 0.82      
MP4   1.819 0.81   18.831     1.33 1.912     0.65   0.55 0.87   0.45 0.55      
MP4=FULL   1.35     0.83       0.55         0.55 0.56   0.55 0.56      
B2PLYP 1.34 1.44 1.44 1.24 2.959 0.84 0.66 0.74 0.75 0.829   0.74   0.74 3.153   0.64 0.729      
B2PLYP=FULL 1.34 1.26 1.44 1.24 0.76 0.84 0.66 0.74 0.75 0.84   0.74   0.74 0.74   0.64 0.74      
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   1.619 1.619 1.219 1.550 0.74 0.74 1.321           0.74              
CISD   1.329 1.619 1.220 1.048 0.614 0.74 1.319           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 Def2TZVPP 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 1.750 1.719 1.320 1.146 1.230 1.132 1.144 1.738 0.829   0.65   1.332 0.729   0.55 0.729      
QCISD(T)         34.720   0.33 1.15 0.23     0.65   0.55 0.55   0.53 0.63      
QCISD(T)=FULL         1.12   0.82             0.92 0.82   0.62 0.82      
Coupled Cluster CCD 0.13 1.619 1.619 1.321 1.651 1.420 0.813 1.422 0.58 0.58   0.65   1.332 0.48   0.55 0.55      
CCSD         0.833     1.13   0.827   0.65   0.65 0.729   0.54 0.727 0.01    
CCSD=FULL         0.829         0.828   0.65   0.65 0.729 0.12 0.55 0.729      
CCSD(T)         21.423 0.815 0.34 1.15 0.24     0.65   0.65 0.55 0.22 0.53 0.63      
CCSD(T)=FULL         0.75             0.65   0.65 0.56   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 Def2TZVPP 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)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF       0.715 2.959 3.058 2.861 2.961 2.960 3.057
density functional B1B95         3.248 3.348        
B3LYP       0.715 3.057 3.057 3.058 2.961 3.157 1.751
PBEPBE       0.815            
wB97X-D         0.92 1.02 0.82 1.02 1.22 1.12
Moller Plesset perturbation MP2       0.415 2.957 2.957 2.861 2.861 2.960 2.960
MP2=FULL       0.415            
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.