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Comparison of experiment and theory for aONO

Species with coordinate aONO
Species Name
CH3NO2 Methane, nitro-
C6H5NO2 Nitrobenzene
CH3CH(CH3)ONO Isopropyl nitrite
CH3NO3 Methyl nitrate
CH3ONO Methyl nitrite
C2H5NO3 Nitric acid, ethyl ester
C2H6N2O2 Dimethylnitroamine
HNO3 Nitric acid
HNO2 Nitrous acid
HNO2+ nitrous acid cation
FNO3 Fluorine nitrate
FNO2 Nitryl fluoride
NO2- Nitrogen dioxide anion
NO2 Nitrogen dioxide
NO2+ Nitrogen dioxide cation
N2O4 Dinitrogen tetroxide
N2O3 Dinitrogen trioxide
NO3- nitrate anion
NO3 Nitrogen trioxide
NO3+ nitrogen trioxide cation
ClNO2 Nitryl chloride
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-pV(T+d)Z Sadlej_pVTZ
hartree fock HF 2.523 1.623 1.722 2.223 1.823 1.823 2.06 1.823 1.823 1.822 1.820 4.926 2.023 1.723 1.820 1.92 1.820 22.721 2.31 0.61 2.11
ROHF   2.91 2.91 3.01 2.41 2.41 2.61 2.61 2.61     2.61   2.61 2.81 2.81 2.81 2.91 2.81    
density functional LSDA 2.524 2.421 2.321 1.724 1.424 1.521 1.421 1.524 1.621 1.521   1.24   1.621 1.521   1.419 0.62      
BLYP 2.823 1.921 1.918 1.622 1.523 1.421 1.422 1.418 1.523 1.423   0.94   1.523 1.423   1.520 1.12      
B1B95 2.422 1.622 1.723 1.423 1.223 1.223 1.223 1.323 1.323 1.223   1.14   1.323 1.223   1.221 1.115      
B3LYP 21.323 1.622 1.622 1.422 1.221 1.321 1.322 1.422 1.25 1.226 1.219 3.826 1.823 1.323 1.522 0.31 0.99 1.321 0.31 2.21 0.11
B3LYPultrafine   1.54     1.223 1.14 0.816 0.94       1.04   0.94 0.819   0.22 2.924      
B3PW91 2.86 1.722 1.622 1.422 1.322 1.322 0.819 1.322 1.35 1.223   1.04   1.322 1.322   1.220 1.18      
mPW1PW91 2.86 1.721 1.96 1.423 1.321 1.322 1.322 1.322 1.323 1.323   1.14   1.322 1.112   1.220 0.52      
M06-2X 3.44 1.94 3.524 1.64 4.726 1.44 1.34 1.34 1.34 1.210   1.34   1.34 1.110   0.82 0.98      
PBEPBE 2.86 2.023 1.85 1.25 1.323 1.323 1.323 1.523 1.523 1.323 1.419 0.94 1.723 1.522 1.423   0.72 1.68     0.41
PBEPBEultrafine   1.54     1.226 0.84 0.94 0.84       0.94   0.84 0.84   0.72 0.82      
PBE1PBE 3.34 1.64 1.64 1.34 9.126 1.24 1.14 1.14 1.14 1.24   1.14   1.14 1.14   0.42 0.62      
HSEh1PBE 3.34 4.726 1.64 1.34 3.926 1.24 3.826 1.14 1.14 1.24   1.14   1.14 3.726   0.42 0.52      
TPSSh 3.91 1.64 1.64 1.04 2.826 1.04 1.423 0.94 0.01 3.024   1.04   0.94 1.423   0.42 0.42      
wB97X-D 5.22 1.12 1.921 0.82 1.721 1.12 1.721 0.72 1.721 1.12   1.721   1.721 1.721 0.31 0.42 1.721 0.41    
B97D3 3.51 3.124 0.91 0.11 1.721 0.41 1.721 0.51 1.721 0.01 1.823 1.01   0.31 1.721   1.21 1.521      
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-pV(T+d)Z Sadlej_pVTZ
Moller Plesset perturbation MP2 3.16 1.922 1.822 2.022 3.426 1.422 1.423 1.523 1.523 1.814   4.926 1.823 1.622 1.319 0.01 1.69 1.413 0.11 2.91 0.61
MP2=FULL 2.65 2.012 1.57 1.36 1.521 1.118 1.217 1.622 1.45 1.711   1.34   1.712 1.515 0.01 2.04 1.58 0.01 2.91 0.51
ROMP2 7.81 2.81 2.81 2.11 1.71 1.71 1.81 1.31 1.31 0.91   1.71   1.21 1.11   1.61        
MP3         1.423   1.623         1.34   1.34 1.44            
MP3=FULL   1.82 1.82 1.42 1.623 1.42 1.523 1.42 1.42 1.52   1.34   1.34 1.54   0.92 1.22      
MP4   1.66 0.51 0.01 1.312     0.21 1.35 2.51   1.44   0.94 1.310   1.92 1.72      
MP4=FULL   1.54     0.84       0.94         0.94 1.04   1.92 1.72      
B2PLYP 3.74 1.64 1.64 1.04 4.526 1.04 1.14 0.94 0.94 1.210   1.04   0.94 3.226   0.62 1.28      
B2PLYP=FULL 3.74 2.54 1.64 1.04 1.14 1.04 1.24 0.94 0.94 1.04   1.04   0.94 0.94   0.62 0.62      
B2PLYP=FULLultrafine 5.22 1.02 1.02 0.12 2.719 0.62 0.52 0.12 0.12 0.42   0.52   0.12 0.32   0.62 0.62      
Configuration interaction CID   2.06 1.94 1.84 1.117     1.74   2.01                      
CISD   2.06 1.94 1.74 1.017     1.64   2.01                      
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-pV(T+d)Z Sadlej_pVTZ
Quadratic configuration interaction QCISD 0.01 1.518 1.65 1.36 1.115 1.27 1.16 1.012 0.817 1.311   1.04   1.26 1.112   0.42 0.98      
QCISD(T)         1.56     0.94 2.21     0.94   0.84 0.94   0.22 0.12      
QCISD(T)=FULL         1.04   0.94             0.84 0.32 0.11 0.22 0.32 0.11    
QCISD(TQ)         0.51   0.41             0.11 0.11 0.11 0.21 0.11      
QCISD(TQ)=FULL         0.41   0.31             0.01 0.31 0.21 0.11 0.41      
Coupled Cluster CCD 0.21 1.97 1.75 1.56 1.116 1.46 1.26 1.46 1.55 1.75   1.24   1.46 1.46   0.72 1.02      
CCSD         1.215         1.210   1.14   1.14 1.110 0.71 0.62 1.28 0.71    
CCSD=FULL         1.110         1.310   1.14   1.14 1.110 0.81 0.62 1.08 0.81    
CCSD(T)         1.115 1.35 0.11 0.94 1.72 1.01   0.94   0.84 1.23 0.01 0.12 0.12 0.01    
CCSD(T)=FULL         1.04             0.94   0.84 0.42 0.21 0.12 0.32 0.21    
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-pV(T+d)Z 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       2.11 2.722 2.022 2.623 1.923 2.323 2.422
density functional B1B95         1.419 1.122        
B3LYP       0.11 1.621 1.321 1.521 1.322 1.421 0.920
PBEPBE       0.41            
wB97X-D         1.42 1.22 1.32 1.12 0.62 0.62
Moller Plesset perturbation MP2       0.61 2.018 1.421 1.822 1.422 2.022 2.022
MP2=FULL       0.51            
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.