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Comparison of experiment and theory for rON

Species with coordinate rON
Species Name
CH3CH(CH3)ONO Iso-propyl nitrite
The small prefix is the number of bonds with completed calculations.
Click on an entry for a histogram of the difference distribution.
rms differences (calculated - experiment) in Å
Methods with predefined basis sets
semi-empirical PM3 1 0.012
PM6 1 0.072
composite G2 1 0.079
G3 1 0.079
G3B3 1 0.004
G4 1 0.042

rms differences (calculated - experiment) in Å
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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 1 0.003 1 0.017 1 0.017 1 0.044 3 0.079 1 0.079 1 0.083 1 0.081 1 0.081 1 0.083 1 0.088 1 0.118 1 0.077 1 0.083 1 0.083 1 0.085
density functional LSDA 1 0.092 1 0.113 1 0.113 1 0.084 1 0.001 1 0.001 1 0.013 1 0.011 1 0.010 1 0.009     1 0.007 1 0.002 1 0.011  
SVWN   1 0.048     1 0.001   1 0.092         1 0.090        
BLYP 1 0.139 1 0.170   1 0.168 2 0.061 1 0.086 1 0.074   1 0.108 1 0.077     1 0.101 1 0.096 1 0.078  
B1B95 1 0.066 1 0.088 1 0.088 1 0.053 1 0.024 1 0.017 1 0.026 1 0.011 1 0.011 1 0.022     1 0.010 1 0.025 1 0.031  
B3LYP 1 0.082 1 0.105 1 0.105 1 0.075 1 0.004 1 0.004 1 0.006 1 0.013   1 0.002 1 0.006 1 0.093 1 0.013 1 0.006   1 0.001
B3LYPultrafine         1 0.004                     1 0.043
B3PW91   1 0.095 1 0.095 1 0.060 1 0.011 1 0.011   1 0.005   1 0.016     1 0.004 1 0.011 1 0.018  
mPW1PW91   1 0.082   1 0.043 1 0.023 1 0.023 1 0.032 1 0.018 1 0.019 1 0.028     1 0.017   1 0.030  
M06-2X         1 0.096                      
PBEPBE   1 0.150     1 0.051 1 0.051 1 0.039 1 0.068 1 0.067 1 0.043 1 0.041   1 0.065 1 0.055    
PBEPBEultrafine         1 0.051                      
PBE1PBE         1 0.024                      
HSEh1PBE   1 0.049     1 0.094   1 0.097             1 0.093    
TPSSh         1 0.033   1 0.036     1 0.005       1 0.038    
wB97X-D     1 0.048   1 0.015   1 0.017   1 0.015     1 0.015 1 0.017 1 0.017   1 0.018
B97D3   1 0.085     1 0.022       1 0.022             1 0.017
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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2   1 0.104 1 0.104 1 0.111 2 0.006 1 0.004 3 0.019 2 0.002 1 0.000     1 0.091 1 0.013      
MP2=FULL         1 0.000     1 0.006                
MP3         1 0.028   1 0.045                  
MP3=FULL         1 0.047   1 0.048                  
B2PLYP         1 0.086                 1 0.005    
B2PLYP=FULLultrafine         1 0.034                      
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 aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   1 0.000                            
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 aug-cc-pVDZ aug-cc-pVTZ

rms differences (calculated - experiment) in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 1 0.039 1 0.073 1 0.041 1 0.071 1 0.039 1 0.039
density functional B1B95 1 0.033 1 0.020        
B3LYP 1 0.051 1 0.003 1 0.052 1 0.007 1 0.057 1 0.058
Moller Plesset perturbation MP2 1 0.079 1 0.007 1 0.085 1 0.013 1 0.099 1 0.100
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.